4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol

C14H22O2 — CID 134897991

IUPAC4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol
SMILESCCCCC(=C=C(C)C(C)(C)O)C#CCO
InChIInChI=1S/C14H22O2/c1-5-6-8-13(9-7-10-15)11-12(2)14(3,4)16/h15-16H,5-6,8,10H2,1-4H3
InChIKeyHHJRMHSJGIOUGR-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.41
Rot. Bonds4

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

4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol (PubChem CID 134897991) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol.

Molecular Properties

Compound Name4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol
PubChem CID134897991
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol
SMILESCCCCC(=C=C(C)C(C)(C)O)C#CCO
InChIInChI=1S/C14H22O2/c1-5-6-8-13(9-7-10-15)11-12(2)14(3,4)16/h15-16H,5-6,8,10H2,1-4H3
InChIKeyHHJRMHSJGIOUGR-UHFFFAOYSA-N
XLogP2.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.41
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

4,6,7-Trimethylocta-4,5-dien-2-yne-1,7-diol
CID 10921119
5-Butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol
CID 11054079
(2Z)-6-butyl-3,8,9-trimethyldeca-2,6,7-trien-4-yne-1,9-diol
CID 11010793
5-Ethenylidenedodec-6-yne-4,9-diol
CID 101452651

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol?
The IUPAC name of 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol (CID 134897991) is 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol.
What is the SMILES notation for 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol?
The canonical SMILES for 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol is CCCCC(=C=C(C)C(C)(C)O)C#CCO.
What is the InChIKey of 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol?
The InChIKey is HHJRMHSJGIOUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-8-13(9-7-10-15)11-12(2)14(3,4)16/h15-16H,5-6,8,10H2,1-4H3.
What are the key properties of 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol?
4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol has a molecular weight of 222.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol is sourced from PubChem (CID 134897991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).