1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid

C22H38O4 — CID 54086177

IUPAC1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCCCCCCC=CCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22(21(25)26)18-15-13-16-19(22)20(23)24/h12,14,19H,2-11,13,15-18H2,1H3,(H,23,24)(H,25,26)
InChIKeyMQPXLRIFDSAFQQ-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.20
Rot. Bonds14

About 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid

1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid (PubChem CID 54086177) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid
PubChem CID54086177
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCCCCCCC=CCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22(21(25)26)18-15-13-16-19(22)20(23)24/h12,14,19H,2-11,13,15-18H2,1H3,(H,23,24)(H,25,26)
InChIKeyMQPXLRIFDSAFQQ-UHFFFAOYSA-N
XLogP6.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-decylcyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 159036419
1-propylcyclohexane-1,2-dicarboxylic acid
CID 18175920
1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid
CID 90859114
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one
CID 89061533
1-(2-methoxyethyl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 159439437
acetic acid;(E)-tetradec-7-ene
CID 174697247
(E)-1-cyclohexylnon-2-en-1-one
CID 101268204
1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
CID 110188216
N-cyclohexyl-1-octadec-9-enylcyclopentane-1-carboxamide
CID 57184361
1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid
CID 54131108
(E)-hexadec-9-enoyl chloride
CID 6272807

Frequently Asked Questions

What is the IUPAC name of 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid (CID 54086177) is 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid is CCCCCCCCCCCC=CCC1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is MQPXLRIFDSAFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22(21(25)26)18-15-13-16-19(22)20(23)24/h12,14,19H,2-11,13,15-18H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid?
1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 366.54 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 54086177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).