6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid

C18H30O4 — CID 69472503

IUPAC6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,15-16H,2-8,11-14H2,1H3,(H,19,20)
InChIKeyPNBXLLICAQBKPP-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.34
Rot. Bonds11

About 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid

6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 69472503) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID69472503
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,15-16H,2-8,11-14H2,1H3,(H,19,20)
InChIKeyPNBXLLICAQBKPP-UHFFFAOYSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.34
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-decoxycarbonylcyclohex-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-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
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559

Frequently Asked Questions

What is the IUPAC name of 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 69472503) is 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is PNBXLLICAQBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,15-16H,2-8,11-14H2,1H3,(H,19,20).
What are the key properties of 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69472503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).