3-Methylnon-4-yn-3-ol

CAS Number: 1000-41-5
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CCCCC#CC(C)(CC)O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: low
Formula
C10H18O
Molecular Weight
154.252
Drug-likeness
-9.05
CAS
1000-41-5
InChI key
CNGYJXDUARQTRA-JTQLQIEISA-N
SMILES
CCCCC#CC(C)(CC)O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: none
PropertyValue
CAS Number 1000-41-5
Molecule Name 3-Methylnon-4-yn-3-ol
Molecular Formula C10H18O
SMILES CCCCC#CC(C)(CC)O
InChI InChI=1S/C10H18O/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-7H2,1-3H3/t10-/m0/s1
InChI Key CNGYJXDUARQTRA-JTQLQIEISA-N
CanonicalSyTyLFy 47775729df113125
TotalMolweight 154.252
Molecular Weight 154.252
MonoisotopicMass 154.135765
CLogP 3.149
CLogS -4.23
H Acceptors 1
H Donors 1
TotalSurfaceArea 151.88
Relative PSA 0.086252
PolarSurfaceArea 20.23
Drug-likeness -9.05
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant low
Shape Index 0.81818
Molecula Flexibility 0.52961
Molecular Complexity 0.47958
Fragments 1
Non HAtoms 11
NonCHAtoms 1
Electronegative Atoms 1
StereoCenters 1
Rotatable Bond 4
Sp3Atoms 9
StereoCon racemate

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