(6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol

C17H24O — CID 10776713

IUPAC(6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol
SMILESCCCC#CC#C/C=C/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C17H24O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h11-12,14,16-18H,3-6,13,15H2,1-2H3/b12-11+,16-14+/t17-/m0/s1
InChIKeyFWOOMNCMIMPWFM-ZGRLATHUSA-N
MW244.38 g/mol
LogP3.85
Rot. Bonds7

About (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol

(6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol (PubChem CID 10776713) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol.

Molecular Properties

Compound Name(6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol
PubChem CID10776713
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name(6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol
SMILESCCCC#CC#C/C=C/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C17H24O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h11-12,14,16-18H,3-6,13,15H2,1-2H3/b12-11+,16-14+/t17-/m0/s1
InChIKeyFWOOMNCMIMPWFM-ZGRLATHUSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol?
The IUPAC name of (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol (CID 10776713) is (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol.
What is the SMILES notation for (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol?
The canonical SMILES for (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol is CCCC#CC#C/C=C/C=C/[C@@H](O)CCCCC.
What is the InChIKey of (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol?
The InChIKey is FWOOMNCMIMPWFM-ZGRLATHUSA-N. The full InChI is InChI=1S/C17H24O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h11-12,14,16-18H,3-6,13,15H2,1-2H3/b12-11+,16-14+/t17-/m0/s1.
What are the key properties of (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol?
(6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol has a molecular weight of 244.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7E,9E)-heptadeca-7,9-dien-11,13-diyn-6-ol is sourced from PubChem (CID 10776713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).