3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol

C15H24O2 — CID 54021374

IUPAC3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol
SMILESCC#CC(O)CCC(C)=CCCC(C)=CCO
InChIInChI=1S/C15H24O2/c1-4-6-15(17)10-9-13(2)7-5-8-14(3)11-12-16/h7,11,15-17H,5,8-10,12H2,1-3H3
InChIKeyKZDSFTKKKZCAFK-UHFFFAOYSA-N
MW236.35 g/mol
LogP2.82
Rot. Bonds7

About 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol

3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol (PubChem CID 54021374) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol.

Molecular Properties

Compound Name3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol
PubChem CID54021374
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol
SMILESCC#CC(O)CCC(C)=CCCC(C)=CCO
InChIInChI=1S/C15H24O2/c1-4-6-15(17)10-9-13(2)7-5-8-14(3)11-12-16/h7,11,15-17H,5,8-10,12H2,1-3H3
InChIKeyKZDSFTKKKZCAFK-UHFFFAOYSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol?
The IUPAC name of 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol (CID 54021374) is 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol.
What is the SMILES notation for 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol?
The canonical SMILES for 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol is CC#CC(O)CCC(C)=CCCC(C)=CCO.
What is the InChIKey of 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol?
The InChIKey is KZDSFTKKKZCAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-6-15(17)10-9-13(2)7-5-8-14(3)11-12-16/h7,11,15-17H,5,8-10,12H2,1-3H3.
What are the key properties of 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol?
3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol has a molecular weight of 236.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyltrideca-2,6-dien-11-yne-1,10-diol is sourced from PubChem (CID 54021374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).