2-pentadeca-10,12,14-trienyl-3-pentyloxirane

C22H38O — CID 90702602

IUPAC2-pentadeca-10,12,14-trienyl-3-pentyloxirane
SMILESC=CC=CC=CCCCCCCCCCC1OC1CCCCC
InChIInChI=1S/C22H38O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-22-21(23-22)19-17-6-4-2/h3,5,7-9,21-22H,1,4,6,10-20H2,2H3
InChIKeyJIXCQMYEHYPJOI-UHFFFAOYSA-N
MW318.54 g/mol
LogP7.14
Rot. Bonds16

About 2-pentadeca-10,12,14-trienyl-3-pentyloxirane

2-pentadeca-10,12,14-trienyl-3-pentyloxirane (PubChem CID 90702602) has the molecular formula C22H38O and a molecular weight of 318.54 g/mol. Its IUPAC name is 2-pentadeca-10,12,14-trienyl-3-pentyloxirane.

Molecular Properties

Compound Name2-pentadeca-10,12,14-trienyl-3-pentyloxirane
PubChem CID90702602
Molecular FormulaC22H38O
Molecular Weight318.54 g/mol
Exact Mass318.29
IUPAC Name2-pentadeca-10,12,14-trienyl-3-pentyloxirane
SMILESC=CC=CC=CCCCCCCCCCC1OC1CCCCC
InChIInChI=1S/C22H38O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-22-21(23-22)19-17-6-4-2/h3,5,7-9,21-22H,1,4,6,10-20H2,2H3
InChIKeyJIXCQMYEHYPJOI-UHFFFAOYSA-N
XLogP7.14
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.54
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 173021038
octadeca-1,3,5,7,9,11-hexaene
CID 90906281
tricosa-1,3,5,7-tetraene
CID 90704431
henicosa-1,3,5,7,9,11,13-heptaene
CID 90898845
hexacosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91421045
(3E,5E,7E,9E,11E,13E)-tricosa-1,3,5,7,9,11,13-heptaene
CID 173020960
hecta-1,3,5,7,9,11,13,15,17,19-decaene
CID 173395996
8-(3-octyloxiran-2-yl)octa-1,3-dien-1-ol
CID 175142934
(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
CID 175795531
(2R,3S)-2-[(2E)-penta-2,4-dienyl]-3-undecyloxirane
CID 141312981
(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
CID 87347031
triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 91195237

Frequently Asked Questions

What is the IUPAC name of 2-pentadeca-10,12,14-trienyl-3-pentyloxirane?
The IUPAC name of 2-pentadeca-10,12,14-trienyl-3-pentyloxirane (CID 90702602) is 2-pentadeca-10,12,14-trienyl-3-pentyloxirane.
What is the SMILES notation for 2-pentadeca-10,12,14-trienyl-3-pentyloxirane?
The canonical SMILES for 2-pentadeca-10,12,14-trienyl-3-pentyloxirane is C=CC=CC=CCCCCCCCCCC1OC1CCCCC.
What is the InChIKey of 2-pentadeca-10,12,14-trienyl-3-pentyloxirane?
The InChIKey is JIXCQMYEHYPJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-22-21(23-22)19-17-6-4-2/h3,5,7-9,21-22H,1,4,6,10-20H2,2H3.
What are the key properties of 2-pentadeca-10,12,14-trienyl-3-pentyloxirane?
2-pentadeca-10,12,14-trienyl-3-pentyloxirane has a molecular weight of 318.54 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadeca-10,12,14-trienyl-3-pentyloxirane is sourced from PubChem (CID 90702602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).