4,4-dimethylhept-1-en-6-yn-3-ol

C9H14O — CID 12576413

IUPAC4,4-dimethylhept-1-en-6-yn-3-ol
SMILESC#CCC(C)(C)C(O)C=C
InChIInChI=1S/C9H14O/c1-5-7-9(3,4)8(10)6-2/h1,6,8,10H,2,7H2,3-4H3
InChIKeyJZIFZANALKJSFR-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds3

About 4,4-dimethylhept-1-en-6-yn-3-ol

4,4-dimethylhept-1-en-6-yn-3-ol (PubChem CID 12576413) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 4,4-dimethylhept-1-en-6-yn-3-ol.

Molecular Properties

Compound Name4,4-dimethylhept-1-en-6-yn-3-ol
PubChem CID12576413
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name4,4-dimethylhept-1-en-6-yn-3-ol
SMILESC#CCC(C)(C)C(O)C=C
InChIInChI=1S/C9H14O/c1-5-7-9(3,4)8(10)6-2/h1,6,8,10H,2,7H2,3-4H3
InChIKeyJZIFZANALKJSFR-UHFFFAOYSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
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

1,1,1-Trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol
CID 135023914
4-Ethynyl-4-methylhexa-1,5-dien-3-ol
CID 85919387
1-Methoxy-5,5-dimethyloct-7-en-2-yn-4-ol
CID 14271068
6-Hepten-1-yn-3-ol, 4-ethenylidene-, (3S)-
CID 12128068
4,4-Dimethylhepta-1,6-dien-3-ol
CID 12540919
4-Methyloct-1-en-6-yn-3-ol
CID 17879869
Oct-1-en-6-yn-3-ol
CID 22756287
4-Methylnon-1-en-6-yn-3-ol
CID 54046116
4-Methylhept-1-en-6-yne-3,4-diol
CID 57000981
6,6-Dimethyl-3-methylidenehept-1-yn-4-ol
CID 57708345
(3S,5R)-5-methyloct-1-en-6-yn-3-ol
CID 88590180
(3S,5R)-5-methylhept-1-en-6-yn-3-ol
CID 89888950

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhept-1-en-6-yn-3-ol?
The IUPAC name of 4,4-dimethylhept-1-en-6-yn-3-ol (CID 12576413) is 4,4-dimethylhept-1-en-6-yn-3-ol.
What is the SMILES notation for 4,4-dimethylhept-1-en-6-yn-3-ol?
The canonical SMILES for 4,4-dimethylhept-1-en-6-yn-3-ol is C#CCC(C)(C)C(O)C=C.
What is the InChIKey of 4,4-dimethylhept-1-en-6-yn-3-ol?
The InChIKey is JZIFZANALKJSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-7-9(3,4)8(10)6-2/h1,6,8,10H,2,7H2,3-4H3.
What are the key properties of 4,4-dimethylhept-1-en-6-yn-3-ol?
4,4-dimethylhept-1-en-6-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhept-1-en-6-yn-3-ol is sourced from PubChem (CID 12576413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).