(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol

C18H32O2 — CID 175795531

IUPAC(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
SMILESCCCCCCCC[C@@H]1O[C@@H]1CCCC/C=C\C=C\O
InChIInChI=1S/C18H32O2/c1-2-3-4-5-8-11-14-17-18(20-17)15-12-9-6-7-10-13-16-19/h7,10,13,16-19H,2-6,8-9,11-12,14-15H2,1H3/b10-7-,16-13+/t17-,18+/m0/s1
InChIKeyKMCYPWIOAKVWGJ-ZCUUHSRVSA-N
MW280.45 g/mol
LogP5.69
Rot. Bonds13

About (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol

(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol (PubChem CID 175795531) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
PubChem CID175795531
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
SMILESCCCCCCCC[C@@H]1O[C@@H]1CCCC/C=C\C=C\O
InChIInChI=1S/C18H32O2/c1-2-3-4-5-8-11-14-17-18(20-17)15-12-9-6-7-10-13-16-19/h7,10,13,16-19H,2-6,8-9,11-12,14-15H2,1H3/b10-7-,16-13+/t17-,18+/m0/s1
InChIKeyKMCYPWIOAKVWGJ-ZCUUHSRVSA-N
XLogP5.69
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol with MolForge

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Related Compounds

8-(3-octyloxiran-2-yl)octa-1,3-dien-1-ol
CID 175142934
tetradeca-1,3-dien-1-ol
CID 73437176
(1Z,3Z)-undeca-1,3-dien-1-ol
CID 86738537
2-pentadeca-10,12,14-trienyl-3-pentyloxirane
CID 90702602
(1E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 173206740
(1E)-octadeca-1,3,5-trien-1-ol
CID 175012248
(1E,3E,5Z)-octadeca-1,3,5-trien-1-ol
CID 90419850
(1E,3E,5E)-pentadeca-1,3,5-trien-1-ol
CID 18352229
(1E,3E,5E,7Z,9Z,11E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 87558928
(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
CID 87347031
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol?
The IUPAC name of (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol (CID 175795531) is (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol.
What is the SMILES notation for (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol?
The canonical SMILES for (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol is CCCCCCCC[C@@H]1O[C@@H]1CCCC/C=C\C=C\O.
What is the InChIKey of (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol?
The InChIKey is KMCYPWIOAKVWGJ-ZCUUHSRVSA-N. The full InChI is InChI=1S/C18H32O2/c1-2-3-4-5-8-11-14-17-18(20-17)15-12-9-6-7-10-13-16-19/h7,10,13,16-19H,2-6,8-9,11-12,14-15H2,1H3/b10-7-,16-13+/t17-,18+/m0/s1.
What are the key properties of (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol?
(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol has a molecular weight of 280.45 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol is sourced from PubChem (CID 175795531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).