(E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol

C15H24O3 — CID 11402519

IUPAC(E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol
SMILESC#C[C@H](C)[C@H](O)/C=C/[C@H](C)COC1CCCCO1
InChIInChI=1S/C15H24O3/c1-4-13(3)14(16)9-8-12(2)11-18-15-7-5-6-10-17-15/h1,8-9,12-16H,5-7,10-11H2,2-3H3/b9-8+/t12-,13-,14+,15?/m0/s1
InChIKeyIVDFOHHQEOPQGL-SJKFKIESSA-N
MW252.35 g/mol
LogP2.35
Rot. Bonds6

About (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol

(E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol (PubChem CID 11402519) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol.

Molecular Properties

Compound Name(E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol
PubChem CID11402519
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol
SMILESC#C[C@H](C)[C@H](O)/C=C/[C@H](C)COC1CCCCO1
InChIInChI=1S/C15H24O3/c1-4-13(3)14(16)9-8-12(2)11-18-15-7-5-6-10-17-15/h1,8-9,12-16H,5-7,10-11H2,2-3H3/b9-8+/t12-,13-,14+,15?/m0/s1
InChIKeyIVDFOHHQEOPQGL-SJKFKIESSA-N
XLogP2.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol?
The IUPAC name of (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol (CID 11402519) is (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol.
What is the SMILES notation for (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol?
The canonical SMILES for (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol is C#C[C@H](C)[C@H](O)/C=C/[C@H](C)COC1CCCCO1.
What is the InChIKey of (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol?
The InChIKey is IVDFOHHQEOPQGL-SJKFKIESSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-13(3)14(16)9-8-12(2)11-18-15-7-5-6-10-17-15/h1,8-9,12-16H,5-7,10-11H2,2-3H3/b9-8+/t12-,13-,14+,15?/m0/s1.
What are the key properties of (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol?
(E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol has a molecular weight of 252.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol is sourced from PubChem (CID 11402519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).