4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid

C16H18O7 — CID 131982155

IUPAC4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
SMILESCOC(=O)Oc1ccc(C(=O)OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H18O7/c1-21-16(20)23-13-8-4-11(5-9-13)15(19)22-12-6-2-10(3-7-12)14(17)18/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyZPHWYIIRBHZZSA-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.63
Rot. Bonds4

About 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid

4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid (PubChem CID 131982155) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
PubChem CID131982155
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
SMILESCOC(=O)Oc1ccc(C(=O)OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H18O7/c1-21-16(20)23-13-8-4-11(5-9-13)15(19)22-12-6-2-10(3-7-12)14(17)18/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyZPHWYIIRBHZZSA-UHFFFAOYSA-N
XLogP2.63
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-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

4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
methyl 4-methoxycarbonyloxybenzoate
CID 584598
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
4-[4-[4-(propanoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyl)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;bis(4-[4-[4-(propanoyloxymethoxy)phenoxy]carbonylcyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid)
CID 157357757
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
CID 102155991
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
methyl 4-[4-(4-methoxybenzoyl)oxycyclohexanecarbonyl]oxy-2-methylbenzoate
CID 142394288

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid (CID 131982155) is 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid is COC(=O)Oc1ccc(C(=O)OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid?
The InChIKey is ZPHWYIIRBHZZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-21-16(20)23-13-8-4-11(5-9-13)15(19)22-12-6-2-10(3-7-12)14(17)18/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid?
4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 131982155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).