2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid

C17H30O3 — CID 88797106

IUPAC2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid
SMILESCCCCCCCCCC/C=C\C(C)C1(C(=O)O)CO1
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)17(14-20-17)16(18)19/h12-13,15H,3-11,14H2,1-2H3,(H,18,19)/b13-12-
InChIKeyCPHFLKFBKCIFDL-SEYXRHQNSA-N
MW282.42 g/mol
LogP4.56
Rot. Bonds12

About 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid

2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid (PubChem CID 88797106) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid
PubChem CID88797106
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid
SMILESCCCCCCCCCC/C=C\C(C)C1(C(=O)O)CO1
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)17(14-20-17)16(18)19/h12-13,15H,3-11,14H2,1-2H3,(H,18,19)/b13-12-
InChIKeyCPHFLKFBKCIFDL-SEYXRHQNSA-N
XLogP4.56
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.56
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
2-[(Z)-tridec-5-en-7-yl]oxirane-2-carboxylic acid
CID 88796307
ethyl 2-[(Z)-hexadec-8-en-7-yl]oxirane-2-carboxylate
CID 88795993
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-[(E)-non-1-enyl]propanedioic acid
CID 156873732
2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-[(E)-dodec-1-enyl]propanedioic acid
CID 22107420
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(E)-2-(dimethylamino)icos-3-enoic acid
CID 87586189
(E,2S,3S)-3-methylundec-4-en-2-ol
CID 10465011
(Z)-3-methyldec-4-enoic acid
CID 131751127

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid?
The IUPAC name of 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid (CID 88797106) is 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid.
What is the SMILES notation for 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid?
The canonical SMILES for 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid is CCCCCCCCCC/C=C\C(C)C1(C(=O)O)CO1.
What is the InChIKey of 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid?
The InChIKey is CPHFLKFBKCIFDL-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)17(14-20-17)16(18)19/h12-13,15H,3-11,14H2,1-2H3,(H,18,19)/b13-12-.
What are the key properties of 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid?
2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid has a molecular weight of 282.42 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid is sourced from PubChem (CID 88797106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).