4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid

C26H24O10 — CID 131973821

IUPAC4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCOC(=O)c1ccc(C(=O)Oc2ccc(C(=O)OC3CCC(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C26H24O10/c1-2-22(27)33-15-34-24(30)17-3-5-18(6-4-17)25(31)36-21-13-9-19(10-14-21)26(32)35-20-11-7-16(8-12-20)23(28)29/h2-6,9-10,13-14,16,20H,1,7-8,11-12,15H2,(H,28,29)
InChIKeyIWGZULPOJDJHMR-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.55
Rot. Bonds9

About 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid

4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 131973821) has the molecular formula C26H24O10 and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
PubChem CID131973821
Molecular FormulaC26H24O10
Molecular Weight496.47 g/mol
Exact Mass496.14
IUPAC Name4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCOC(=O)c1ccc(C(=O)Oc2ccc(C(=O)OC3CCC(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C26H24O10/c1-2-22(27)33-15-34-24(30)17-3-5-18(6-4-17)25(31)36-21-13-9-19(10-14-21)26(32)35-20-11-7-16(8-12-20)23(28)29/h2-6,9-10,13-14,16,20H,1,7-8,11-12,15H2,(H,28,29)
InChIKeyIWGZULPOJDJHMR-UHFFFAOYSA-N
XLogP3.55
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 131973742
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 159888548
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 59366305
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
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-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 131982155
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
CID 131973747
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid (CID 131973821) is 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid is C=CC(=O)OCOC(=O)c1ccc(C(=O)Oc2ccc(C(=O)OC3CCC(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is IWGZULPOJDJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O10/c1-2-22(27)33-15-34-24(30)17-3-5-18(6-4-17)25(31)36-21-13-9-19(10-14-21)26(32)35-20-11-7-16(8-12-20)23(28)29/h2-6,9-10,13-14,16,20H,1,7-8,11-12,15H2,(H,28,29).
What are the key properties of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid?
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 496.47 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 131973821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).