4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid

C21H24O8 — CID 131973730

IUPAC4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCC(=O)Oc1ccc(C(=O)OC2CCC(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C21H24O8/c1-4-18(22)27-11-19(23)29-17-10-9-16(12(2)13(17)3)21(26)28-15-7-5-14(6-8-15)20(24)25/h4,9-10,14-15H,1,5-8,11H2,2-3H3,(H,24,25)
InChIKeyRZNOEGFAJTXLEY-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.74
Rot. Bonds7

About 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid

4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 131973730) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid
PubChem CID131973730
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCC(=O)Oc1ccc(C(=O)OC2CCC(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C21H24O8/c1-4-18(22)27-11-19(23)29-17-10-9-16(12(2)13(17)3)21(26)28-15-7-5-14(6-8-15)20(24)25/h4,9-10,14-15H,1,5-8,11H2,2-3H3,(H,24,25)
InChIKeyRZNOEGFAJTXLEY-UHFFFAOYSA-N
XLogP2.74
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
CID 131973747
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-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 131973742
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexanecarbonyl]oxycyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]oxycarbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
CID 158563920
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 131973799
1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate
CID 164932631
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid (CID 131973730) is 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid is C=CC(=O)OCC(=O)Oc1ccc(C(=O)OC2CCC(C(=O)O)CC2)c(C)c1C.
What is the InChIKey of 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is RZNOEGFAJTXLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-4-18(22)27-11-19(23)29-17-10-9-16(12(2)13(17)3)21(26)28-15-7-5-14(6-8-15)20(24)25/h4,9-10,14-15H,1,5-8,11H2,2-3H3,(H,24,25).
What are the key properties of 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid?
4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-4-(2-prop-2-enoyloxyacetyl)oxybenzoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 131973730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).