6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C29H52O4 — CID 69477241

IUPAC6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C
InChIInChI=1S/C29H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(24(2)3)33-29(32)26-22-20-19-21-25(26)28(30)31/h19-20,24-27H,4-18,21-23H2,1-3H3,(H,30,31)
InChIKeyVHNJSXTYMXEZLJ-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.48
Rot. Bonds20

About 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69477241) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69477241
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C
InChIInChI=1S/C29H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(24(2)3)33-29(32)26-22-20-19-21-25(26)28(30)31/h19-20,24-27H,4-18,21-23H2,1-3H3,(H,30,31)
InChIKeyVHNJSXTYMXEZLJ-UHFFFAOYSA-N
XLogP8.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975
6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471766
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
6-(17-methyloctadecan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473517
2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712208
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69477241) is 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CCCCCCCCCCCCCCCCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C.
What is the InChIKey of 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VHNJSXTYMXEZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(24(2)3)33-29(32)26-22-20-19-21-25(26)28(30)31/h19-20,24-27H,4-18,21-23H2,1-3H3,(H,30,31).
What are the key properties of 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 464.73 g/mol, XLogP of 8.48, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69477241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).