3-Cyclohexene-1-carboxaldehyde

CAS Number: 100-50-5
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O=CC1CC=CCC1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C7H10O
Molecular Weight
110.155
Drug-likeness
-9.6048
CAS
100-50-5
InChI key
DCFDVJPDXYGCOK-SSDOTTSWSA-N
SMILES
O=CC1CC=CCC1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 100-50-5
Molecule Name 3-Cyclohexene-1-carboxaldehyde
Molecular Formula C7H10O
SMILES O=CC1CC=CCC1
InChI InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2/t7-/m1/s1
InChI Key DCFDVJPDXYGCOK-SSDOTTSWSA-N
CanonicalSyTyLFy f0e310ab001877e3
TotalMolweight 110.155
Molecular Weight 110.155
MonoisotopicMass 110.073165
CLogP 0.9069
CLogS -1.79
H Acceptors 1
TotalSurfaceArea 99.82
Relative PSA 0.13064
PolarSurfaceArea 17.07
Drug-likeness -9.6048
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.75
Molecula Flexibility 0.3807
Molecular Complexity 0.59947
Fragments 1
Non HAtoms 8
NonCHAtoms 1
Electronegative Atoms 1
StereoCenters 1
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Sp3Atoms 4
StereoCon racemate

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