(2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane

C20H38O — CID 15708134

IUPAC(2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCC
InChIInChI=1S/C20H38O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h13,15,19-20H,3-12,14,16-18H2,1-2H3/b15-13-/t19-,20+/m0/s1
InChIKeyJJKUQABYACBLID-MJULWQABSA-N
MW294.52 g/mol
LogP6.81
Rot. Bonds15

About (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane

(2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane (PubChem CID 15708134) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane
PubChem CID15708134
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name(2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCC
InChIInChI=1S/C20H38O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h13,15,19-20H,3-12,14,16-18H2,1-2H3/b15-13-/t19-,20+/m0/s1
InChIKeyJJKUQABYACBLID-MJULWQABSA-N
XLogP6.81
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.81
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

1,2-Epoxy-5,9-cyclododecadiene
CID 5357430
17-Oxabicyclo[14.1.0]heptadec-8-ene
CID 19838536
1,2-Epoxy-cyclohexadec-9-ene
CID 54230859
17-Oxabicyclo(14.1.0)heptadec-8-ene
CID 56841879
Oxirane, 2-(((9Z)-9-octadecen-1-yloxy)methyl)-
CID 6435878
trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
9R,10S-Epoxy-3Z,6Z-heneicosadiene
CID 11833742
6R,7S-Epoxy-3Z,9Z-nonadecadiene
CID 14699897
9,10-Epoxy-1,5-cyclododecadiene
CID 6025413
9R,10S-Epoxy-6Z-heneicosene
CID 11809018
3S,4R-epoxy-6Z,9Z-heptadecadiene
CID 14681521
3R,4S-epoxy-6Z,9Z-heptadecadiene
CID 14681522

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane?
The IUPAC name of (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane (CID 15708134) is (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane.
What is the SMILES notation for (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane?
The canonical SMILES for (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane is CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCC.
What is the InChIKey of (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane?
The InChIKey is JJKUQABYACBLID-MJULWQABSA-N. The full InChI is InChI=1S/C20H38O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h13,15,19-20H,3-12,14,16-18H2,1-2H3/b15-13-/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane?
(2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane has a molecular weight of 294.52 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-decyl-3-[(Z)-oct-2-enyl]oxirane is sourced from PubChem (CID 15708134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).