4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid

C21H36O6 — CID 151137290

IUPAC4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C21H36O6/c1-2-3-4-5-6-7-8-9-10-11-14-27-21(26)17-13-12-16(19(22)23)15-18(17)20(24)25/h16-18H,2-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyMVLPSVJKYKSDME-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.65
Rot. Bonds14

About 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid

4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid (PubChem CID 151137290) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
PubChem CID151137290
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C21H36O6/c1-2-3-4-5-6-7-8-9-10-11-14-27-21(26)17-13-12-16(19(22)23)15-18(17)20(24)25/h16-18H,2-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyMVLPSVJKYKSDME-UHFFFAOYSA-N
XLogP4.65
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic 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

4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984693
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid (CID 151137290) is 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid is CCCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)O.
What is the InChIKey of 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is MVLPSVJKYKSDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-2-3-4-5-6-7-8-9-10-11-14-27-21(26)17-13-12-16(19(22)23)15-18(17)20(24)25/h16-18H,2-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid?
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 384.51 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 151137290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).