(E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol

C16H28O2 — CID 164670506

IUPAC(E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC
InChIInChI=1S/C16H28O2/c1-5-7-9-11-13-16(17,15(3)18-4)14-12-10-8-6-2/h11,13,15,17H,5-10H2,1-4H3/b13-11+/t15-,16-/m0/s1
InChIKeyJLPUDLSZSSAISM-QJLHHFGZSA-N
MW252.40 g/mol
LogP3.69
Rot. Bonds8

About (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol

(E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol (PubChem CID 164670506) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol.

Molecular Properties

Compound Name(E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol
PubChem CID164670506
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC
InChIInChI=1S/C16H28O2/c1-5-7-9-11-13-16(17,15(3)18-4)14-12-10-8-6-2/h11,13,15,17H,5-10H2,1-4H3/b13-11+/t15-,16-/m0/s1
InChIKeyJLPUDLSZSSAISM-QJLHHFGZSA-N
XLogP3.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol?
The IUPAC name of (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol (CID 164670506) is (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol.
What is the SMILES notation for (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol?
The canonical SMILES for (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol is CCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC.
What is the InChIKey of (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol?
The InChIKey is JLPUDLSZSSAISM-QJLHHFGZSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-7-9-11-13-16(17,15(3)18-4)14-12-10-8-6-2/h11,13,15,17H,5-10H2,1-4H3/b13-11+/t15-,16-/m0/s1.
What are the key properties of (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol?
(E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol has a molecular weight of 252.40 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[(1S)-1-methoxyethyl]tridec-5-en-8-yn-7-ol is sourced from PubChem (CID 164670506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).