3,6-dimethylhept-5-en-1-yn-3-ol

C9H14O — CID 154089288

IUPAC3,6-dimethylhept-5-en-1-yn-3-ol
SMILESC#CC(C)(O)CC=C(C)C
InChIInChI=1S/C9H14O/c1-5-9(4,10)7-6-8(2)3/h1,6,10H,7H2,2-4H3
InChIKeyPXSHVWAJMRHKSN-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.73
Rot. Bonds2

About 3,6-dimethylhept-5-en-1-yn-3-ol

3,6-dimethylhept-5-en-1-yn-3-ol (PubChem CID 154089288) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,6-dimethylhept-5-en-1-yn-3-ol.

Molecular Properties

Compound Name3,6-dimethylhept-5-en-1-yn-3-ol
PubChem CID154089288
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3,6-dimethylhept-5-en-1-yn-3-ol
SMILESC#CC(C)(O)CC=C(C)C
InChIInChI=1S/C9H14O/c1-5-9(4,10)7-6-8(2)3/h1,6,10H,7H2,2-4H3
InChIKeyPXSHVWAJMRHKSN-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
CID 165353227
(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol
CID 92840164
5-methoxy-3-methylpent-1-yn-3-ol
CID 13304240
(3R)-3,6-dimethylhept-5-ene-1,3-diol
CID 154719567
4,7-dimethylocta-1,6-dien-4-ol
CID 537672
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845
5-ethyl-2,5-dimethylhept-2-ene
CID 123530387
3,7,11,15-tetramethylhexadeca-10,14-dien-1-yn-3-ol
CID 162691534
2-hydroxy-2,5-dimethylhex-4-enamide
CID 140574354
5-methoxy-2,5-dimethylhex-2-ene
CID 10351802
5-isocyano-2,5-dimethylhex-2-ene
CID 59350160
3,3,6-trimethylhept-5-en-1-ol
CID 20504089

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylhept-5-en-1-yn-3-ol?
The IUPAC name of 3,6-dimethylhept-5-en-1-yn-3-ol (CID 154089288) is 3,6-dimethylhept-5-en-1-yn-3-ol.
What is the SMILES notation for 3,6-dimethylhept-5-en-1-yn-3-ol?
The canonical SMILES for 3,6-dimethylhept-5-en-1-yn-3-ol is C#CC(C)(O)CC=C(C)C.
What is the InChIKey of 3,6-dimethylhept-5-en-1-yn-3-ol?
The InChIKey is PXSHVWAJMRHKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-9(4,10)7-6-8(2)3/h1,6,10H,7H2,2-4H3.
What are the key properties of 3,6-dimethylhept-5-en-1-yn-3-ol?
3,6-dimethylhept-5-en-1-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylhept-5-en-1-yn-3-ol is sourced from PubChem (CID 154089288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).