ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate

C21H38O3 — CID 88795993

IUPACethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate
SMILESCCCCCCC/C=C\C(CCCCCC)C1(C(=O)OCC)CO1
InChIInChI=1S/C21H38O3/c1-4-7-9-11-12-13-15-17-19(16-14-10-8-5-2)21(18-24-21)20(22)23-6-3/h15,17,19H,4-14,16,18H2,1-3H3/b17-15-
InChIKeyFRTFMGAEOHOUAC-ICFOKQHNSA-N
MW338.53 g/mol
LogP5.82
Rot. Bonds15

About ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate

ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate (PubChem CID 88795993) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate
PubChem CID88795993
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Nameethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate
SMILESCCCCCCC/C=C\C(CCCCCC)C1(C(=O)OCC)CO1
InChIInChI=1S/C21H38O3/c1-4-7-9-11-12-13-15-17-19(16-14-10-8-5-2)21(18-24-21)20(22)23-6-3/h15,17,19H,4-14,16,18H2,1-3H3/b17-15-
InChIKeyFRTFMGAEOHOUAC-ICFOKQHNSA-N
XLogP5.82
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid
CID 88796307
2-[(Z)-dodec-4-en-3-yl]oxirane-2-carboxylic acid
CID 88796524
2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid
CID 88797106
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
CID 163211711
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
ethyl (E)-3-propyltridec-4-enoate
CID 134916411
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861
ethyl 2-(4,5-dibromotetradecyl)oxirane-2-carboxylate
CID 22753985
ethyl 3-sulfanyldec-4-enoate
CID 54509011
(E)-2-hexadecylicos-3-enamide
CID 87517477
ethyl (E)-3-methoxydec-4-enoate
CID 139473477
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate (CID 88795993) is ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate is CCCCCCC/C=C\C(CCCCCC)C1(C(=O)OCC)CO1.
What is the InChIKey of ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate?
The InChIKey is FRTFMGAEOHOUAC-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H38O3/c1-4-7-9-11-12-13-15-17-19(16-14-10-8-5-2)21(18-24-21)20(22)23-6-3/h15,17,19H,4-14,16,18H2,1-3H3/b17-15-.
What are the key properties of ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate?
ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate has a molecular weight of 338.53 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate is sourced from PubChem (CID 88795993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).