6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C21H36O4 — CID 69476193

IUPAC6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)CCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H36O4/c1-3-17(2)13-9-7-5-4-6-8-12-16-25-21(24)19-15-11-10-14-18(19)20(22)23/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,22,23)
InChIKeySDUVTYWTIZRXHE-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.36
Rot. Bonds13

About 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69476193) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69476193
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)CCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H36O4/c1-3-17(2)13-9-7-5-4-6-8-12-16-25-21(24)19-15-11-10-14-18(19)20(22)23/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,22,23)
InChIKeySDUVTYWTIZRXHE-UHFFFAOYSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.36
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'}

Analyze 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
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
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712071
2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712194
6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790

Frequently Asked Questions

What is the IUPAC name of 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69476193) is 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CCC(C)CCCCCCCCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SDUVTYWTIZRXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-17(2)13-9-7-5-4-6-8-12-16-25-21(24)19-15-11-10-14-18(19)20(22)23/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,22,23).
What are the key properties of 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 352.52 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69476193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).