(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane

C17H30O — CID 56936249

IUPAC(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane
SMILESC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCC
InChIInChI=1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4,6,10,12,16-17H,3,5,7-9,11,13-15H2,1-2H3/b6-4-,12-10-/t16-,17+/m0/s1
InChIKeyCNYHVWZOWVYRKM-YNOGVTSOSA-N
MW250.43 g/mol
LogP5.42
Rot. Bonds11

About (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane

(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane (PubChem CID 56936249) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane
PubChem CID56936249
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane
SMILESC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCC
InChIInChI=1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4,6,10,12,16-17H,3,5,7-9,11,13-15H2,1-2H3/b6-4-,12-10-/t16-,17+/m0/s1
InChIKeyCNYHVWZOWVYRKM-YNOGVTSOSA-N
XLogP5.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
CID 171042832
(2R,3R)-2-octa-2,5-dienyl-3-undecyloxirane
CID 175130778
2-octa-2,5,7-trienyl-3-undecyloxirane
CID 54081702
(2R,3S)-2-[(2Z,5Z)-octa-2,5,7-trienyl]-3-undecyloxirane
CID 14333997
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
2-heptyl-3-octyloxirane
CID 57269313
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3S)-2,3-dioctyloxirane
CID 71399050
methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 13049246

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane?
The IUPAC name of (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane (CID 56936249) is (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane.
What is the SMILES notation for (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane?
The canonical SMILES for (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane is C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCC.
What is the InChIKey of (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane?
The InChIKey is CNYHVWZOWVYRKM-YNOGVTSOSA-N. The full InChI is InChI=1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4,6,10,12,16-17H,3,5,7-9,11,13-15H2,1-2H3/b6-4-,12-10-/t16-,17+/m0/s1.
What are the key properties of (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane?
(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane has a molecular weight of 250.43 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane is sourced from PubChem (CID 56936249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).