(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane

C19H34O — CID 171042832

IUPAC(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
SMILESCC/C=C/C/C=C/C[C@H]1O[C@H]1CCCCCCCCC
InChIInChI=1S/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h6,8,12,14,18-19H,3-5,7,9-11,13,15-17H2,1-2H3/b8-6+,14-12+/t18-,19+/m1/s1
InChIKeyCEWBAXULNPORDY-BEUYQMBYSA-N
MW278.48 g/mol
LogP6.20
Rot. Bonds13

About (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane

(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane (PubChem CID 171042832) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
PubChem CID171042832
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
SMILESCC/C=C/C/C=C/C[C@H]1O[C@H]1CCCCCCCCC
InChIInChI=1S/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h6,8,12,14,18-19H,3-5,7,9-11,13,15-17H2,1-2H3/b8-6+,14-12+/t18-,19+/m1/s1
InChIKeyCEWBAXULNPORDY-BEUYQMBYSA-N
XLogP6.20
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.20
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

(2R,3R)-2-octa-2,5-dienyl-3-undecyloxirane
CID 175130778
(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane
CID 56936249
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
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
2-pentadec-2-enyl-3-pent-2-enyloxirane
CID 173213493
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
(2S,3S)-2,3-dioctyloxirane
CID 71399050

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane?
The IUPAC name of (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane (CID 171042832) is (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane.
What is the SMILES notation for (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane?
The canonical SMILES for (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane is CC/C=C/C/C=C/C[C@H]1O[C@H]1CCCCCCCCC.
What is the InChIKey of (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane?
The InChIKey is CEWBAXULNPORDY-BEUYQMBYSA-N. The full InChI is InChI=1S/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h6,8,12,14,18-19H,3-5,7,9-11,13,15-17H2,1-2H3/b8-6+,14-12+/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane?
(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane has a molecular weight of 278.48 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane is sourced from PubChem (CID 171042832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).