(E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol

C19H34O3 — CID 101135219

IUPAC(E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC(C)(C)OC
InChIInChI=1S/C19H34O3/c1-7-9-11-13-15-19(20,16-14-12-10-8-2)17(3)22-18(4,5)21-6/h13,15,17,20H,7-12H2,1-6H3/b15-13+/t17-,19-/m0/s1
InChIKeyMHLJMBVAKIUGGJ-QVWRBJFXSA-N
MW310.48 g/mol
LogP4.45
Rot. Bonds10

About (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol

(E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol (PubChem CID 101135219) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol.

Molecular Properties

Compound Name(E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol
PubChem CID101135219
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC(C)(C)OC
InChIInChI=1S/C19H34O3/c1-7-9-11-13-15-19(20,16-14-12-10-8-2)17(3)22-18(4,5)21-6/h13,15,17,20H,7-12H2,1-6H3/b15-13+/t17-,19-/m0/s1
InChIKeyMHLJMBVAKIUGGJ-QVWRBJFXSA-N
XLogP4.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol?
The IUPAC name of (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol (CID 101135219) is (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol.
What is the SMILES notation for (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol?
The canonical SMILES for (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol is CCCCC#C[C@@](O)(/C=C/CCCC)[C@H](C)OC(C)(C)OC.
What is the InChIKey of (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol?
The InChIKey is MHLJMBVAKIUGGJ-QVWRBJFXSA-N. The full InChI is InChI=1S/C19H34O3/c1-7-9-11-13-15-19(20,16-14-12-10-8-2)17(3)22-18(4,5)21-6/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-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol?
(E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol has a molecular weight of 310.48 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol is sourced from PubChem (CID 101135219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).