(E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol

C19H34O2 — CID 164670353

IUPAC(E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC(C)(C)C
InChIInChI=1S/C19H34O2/c1-7-9-11-13-15-19(20,16-14-12-10-8-2)17(3)21-18(4,5)6/h13,15,17,20H,7-12H2,1-6H3/b15-13+/t17-,19-/m0/s1
InChIKeyQZKKDOZOUVVQLG-QVWRBJFXSA-N
MW294.48 g/mol
LogP4.86
Rot. Bonds8

About (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol

(E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol (PubChem CID 164670353) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol.

Molecular Properties

Compound Name(E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol
PubChem CID164670353
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC(C)(C)C
InChIInChI=1S/C19H34O2/c1-7-9-11-13-15-19(20,16-14-12-10-8-2)17(3)21-18(4,5)6/h13,15,17,20H,7-12H2,1-6H3/b15-13+/t17-,19-/m0/s1
InChIKeyQZKKDOZOUVVQLG-QVWRBJFXSA-N
XLogP4.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.86
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-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol?
The IUPAC name of (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol (CID 164670353) is (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol.
What is the SMILES notation for (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol?
The canonical SMILES for (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol is CCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC(C)(C)C.
What is the InChIKey of (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol?
The InChIKey is QZKKDOZOUVVQLG-QVWRBJFXSA-N. The full InChI is InChI=1S/C19H34O2/c1-7-9-11-13-15-19(20,16-14-12-10-8-2)17(3)21-18(4,5)6/h13,15,17,20H,7-12H2,1-6H3/b15-13+/t17-,19-/m0/s1.
What are the key properties of (E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol?
(E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol has a molecular weight of 294.48 g/mol, XLogP of 4.86, 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-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol is sourced from PubChem (CID 164670353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).