3-hexylcyclohex-4-ene-1,2-dicarboxylic acid

C14H22O4 — CID 154117013

IUPAC3-hexylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCCCCCCC1C=CCC(C(=O)O)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-2-3-4-5-7-10-8-6-9-11(13(15)16)12(10)14(17)18/h6,8,10-12H,2-5,7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYDEQLDYSEUXBDL-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.93
Rot. Bonds7

About 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid

3-hexylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 154117013) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-hexylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID154117013
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-hexylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCCCCCCC1C=CCC(C(=O)O)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-2-3-4-5-7-10-8-6-9-11(13(15)16)12(10)14(17)18/h6,8,10-12H,2-5,7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYDEQLDYSEUXBDL-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.93
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

dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate
CID 117062089
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
3-decylcyclobutene
CID 174421846
2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
CID 11462312
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
cyclohex-4-ene-1,2-dicarboxylic acid;1-dodecyl-2,2,6,6-tetramethylpiperidin-4-ol
CID 70599265
2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 175835677

Frequently Asked Questions

What is the IUPAC name of 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid (CID 154117013) is 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid is CCCCCCC1C=CCC(C(=O)O)C1C(=O)O.
What is the InChIKey of 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is YDEQLDYSEUXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-3-4-5-7-10-8-6-9-11(13(15)16)12(10)14(17)18/h6,8,10-12H,2-5,7,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid?
3-hexylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 154117013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).