4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol

C11H16O2 — CID 10921119

IUPAC4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol
SMILESCC(=C=C(C)C(C)(C)O)C#CCO
InChIInChI=1S/C11H16O2/c1-9(6-5-7-12)8-10(2)11(3,4)13/h12-13H,7H2,1-4H3
InChIKeyOQHJKFQQGQTNSV-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.24
Rot. Bonds1

About 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol

4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol (PubChem CID 10921119) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol.

Molecular Properties

Compound Name4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol
PubChem CID10921119
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol
SMILESCC(=C=C(C)C(C)(C)O)C#CCO
InChIInChI=1S/C11H16O2/c1-9(6-5-7-12)8-10(2)11(3,4)13/h12-13H,7H2,1-4H3
InChIKeyOQHJKFQQGQTNSV-UHFFFAOYSA-N
XLogP1.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,8-Tetramethylnona-3,4-dien-6-yne-2,8-diol
CID 134884787
4-Butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol
CID 134897991
2,3,8,9-Tetramethyldeca-1,9-diene-4,6-diyne-3,8-diol
CID 3704951
(3R,8S)-2,3,8,9-tetramethyldeca-1,9-dien-4,6-diyne-3,8-diol
CID 7038930
(3R,8R)-2,3,8,9-tetramethyldeca-1,9-dien-4,6-diyne-3,8-diol
CID 7038931
(3S,8S)-2,3,8,9-tetramethyldeca-1,9-dien-4,6-diyne-3,8-diol
CID 7038932
2,3,5-Trimethylundeca-3,4-dien-6-yn-2-ol
CID 11095783
2,6-Dimethyl-5-methylidenehept-3-yne-2,6-diol
CID 13789162
2-Methyl-3-methylideneoct-4-YN-2-OL
CID 15584284
3-Ethenylideneoct-4-yne-2,7-diol
CID 101452650

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol?
The IUPAC name of 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol (CID 10921119) is 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol.
What is the SMILES notation for 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol?
The canonical SMILES for 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol is CC(=C=C(C)C(C)(C)O)C#CCO.
What is the InChIKey of 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol?
The InChIKey is OQHJKFQQGQTNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(6-5-7-12)8-10(2)11(3,4)13/h12-13H,7H2,1-4H3.
What are the key properties of 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol?
4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol has a molecular weight of 180.25 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethylocta-4,5-dien-2-yne-1,7-diol is sourced from PubChem (CID 10921119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).