2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane

C19H36O — CID 91749865

IUPAC2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
SMILESCCCCCCC/C=C/CC1OC1CCCCC(C)C
InChIInChI=1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h10-11,17-19H,4-9,12-16H2,1-3H3/b11-10+
InChIKeyXXVOUBYOCIFLKH-ZHACJKMWSA-N
MW280.50 g/mol
LogP6.28
Rot. Bonds13

About 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane

2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane (PubChem CID 91749865) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane.

Molecular Properties

Compound Name2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
PubChem CID91749865
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
SMILESCCCCCCC/C=C/CC1OC1CCCCC(C)C
InChIInChI=1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h10-11,17-19H,4-9,12-16H2,1-3H3/b11-10+
InChIKeyXXVOUBYOCIFLKH-ZHACJKMWSA-N
XLogP6.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 56.28
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-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate
CID 157007365
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
CID 157007781
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
CID 157008607
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
2-[(Z)-10-methoxydec-2-enyl]-3-pentyloxirane
CID 87533114
(E)-2-methylheptadec-7-ene
CID 173124832
(Z)-22-methyltricos-9-ene
CID 152752766
(E)-2-methylheptadec-8-ene
CID 20541049
2-methylhenicos-9-ene
CID 54211724
2-pentadec-2-enyl-3-pent-2-enyloxirane
CID 173213493

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane?
The IUPAC name of 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane (CID 91749865) is 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane.
What is the SMILES notation for 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane?
The canonical SMILES for 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane is CCCCCCC/C=C/CC1OC1CCCCC(C)C.
What is the InChIKey of 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane?
The InChIKey is XXVOUBYOCIFLKH-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h10-11,17-19H,4-9,12-16H2,1-3H3/b11-10+.
What are the key properties of 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane?
2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane has a molecular weight of 280.50 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane is sourced from PubChem (CID 91749865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).