2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid

C16H28O3 — CID 88796307

IUPAC2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid
SMILESCCCC/C=C\C(CCCCCC)C1(C(=O)O)CO1
InChIInChI=1S/C16H28O3/c1-3-5-7-9-11-14(12-10-8-6-4-2)16(13-19-16)15(17)18/h9,11,14H,3-8,10,12-13H2,1-2H3,(H,17,18)/b11-9-
InChIKeyOPFJYOMPLXTWKR-LUAWRHEFSA-N
MW268.40 g/mol
LogP4.17
Rot. Bonds11

About 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid

2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid (PubChem CID 88796307) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid
PubChem CID88796307
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid
SMILESCCCC/C=C\C(CCCCCC)C1(C(=O)O)CO1
InChIInChI=1S/C16H28O3/c1-3-5-7-9-11-14(12-10-8-6-4-2)16(13-19-16)15(17)18/h9,11,14H,3-8,10,12-13H2,1-2H3,(H,17,18)/b11-9-
InChIKeyOPFJYOMPLXTWKR-LUAWRHEFSA-N
XLogP4.17
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-dodec-4-en-3-yl]oxirane-2-carboxylic acid
CID 88796524
ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate
CID 88795993
2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid
CID 88797106
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
CID 69411917
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-[(E)-non-1-enyl]propanedioic acid
CID 156873732
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid?
The IUPAC name of 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid (CID 88796307) is 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid.
What is the SMILES notation for 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid?
The canonical SMILES for 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid is CCCC/C=C\C(CCCCCC)C1(C(=O)O)CO1.
What is the InChIKey of 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid?
The InChIKey is OPFJYOMPLXTWKR-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-5-7-9-11-14(12-10-8-6-4-2)16(13-19-16)15(17)18/h9,11,14H,3-8,10,12-13H2,1-2H3,(H,17,18)/b11-9-.
What are the key properties of 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid?
2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid is sourced from PubChem (CID 88796307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).