(6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol

C17H28O — CID 10014928

IUPAC(6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@H](O)C#CCCCC
InChIInChI=1S/C17H28O/c1-6-8-9-10-13-16(18)17(5,7-2)14-11-12-15(3)4/h7,12,16,18H,2,6,8-9,11,14H2,1,3-5H3/t16-,17-/m1/s1
InChIKeyOCUCWLYCUPKZJT-IAGOWNOFSA-N
MW248.41 g/mol
LogP4.48
Rot. Bonds7

About (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol

(6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol (PubChem CID 10014928) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol.

Molecular Properties

Compound Name(6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol
PubChem CID10014928
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@H](O)C#CCCCC
InChIInChI=1S/C17H28O/c1-6-8-9-10-13-16(18)17(5,7-2)14-11-12-15(3)4/h7,12,16,18H,2,6,8-9,11,14H2,1,3-5H3/t16-,17-/m1/s1
InChIKeyOCUCWLYCUPKZJT-IAGOWNOFSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 171392479
(1R)-3,5,5-trimethyl-4-[(Z)-3,7,12-trimethyltridec-4-en-1-ynyl]cyclohex-3-en-1-ol
CID 178243442
(1R)-3,5,5-trimethyl-4-[(E)-3,7,12-trimethyltridec-4-en-1-ynyl]cyclohex-3-en-1-ol
CID 178243446
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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol?
The IUPAC name of (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol (CID 10014928) is (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol.
What is the SMILES notation for (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol?
The canonical SMILES for (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol is C=C[C@](C)(CCC=C(C)C)[C@H](O)C#CCCCC.
What is the InChIKey of (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol?
The InChIKey is OCUCWLYCUPKZJT-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H28O/c1-6-8-9-10-13-16(18)17(5,7-2)14-11-12-15(3)4/h7,12,16,18H,2,6,8-9,11,14H2,1,3-5H3/t16-,17-/m1/s1.
What are the key properties of (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol?
(6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol has a molecular weight of 248.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol is sourced from PubChem (CID 10014928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).