2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate

C34H40O8 — CID 129197731

IUPAC2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
SMILESC=C(C)C(=O)OCCc1ccc(C(=O)OCCC2CCC(OC(=O)c3ccc(CCOC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C34H40O8/c1-23(2)31(35)39-20-17-25-5-11-28(12-6-25)33(37)41-22-19-27-9-15-30(16-10-27)42-34(38)29-13-7-26(8-14-29)18-21-40-32(36)24(3)4/h5-8,11-14,27,30H,1,3,9-10,15-22H2,2,4H3
InChIKeyLXCCDWNAZUSSTE-UHFFFAOYSA-N
MW576.69 g/mol
LogP5.97
Rot. Bonds14

About 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate

2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate (PubChem CID 129197731) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate.

Molecular Properties

Compound Name2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
PubChem CID129197731
Molecular FormulaC34H40O8
Molecular Weight576.69 g/mol
Exact Mass576.27
IUPAC Name2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
SMILESC=C(C)C(=O)OCCc1ccc(C(=O)OCCC2CCC(OC(=O)c3ccc(CCOC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C34H40O8/c1-23(2)31(35)39-20-17-25-5-11-28(12-6-25)33(37)41-22-19-27-9-15-30(16-10-27)42-34(38)29-13-7-26(8-14-29)18-21-40-32(36)24(3)4/h5-8,11-14,27,30H,1,3,9-10,15-22H2,2,4H3
InChIKeyLXCCDWNAZUSSTE-UHFFFAOYSA-N
XLogP5.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090272
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58370779
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 18604103
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?
The IUPAC name of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate (CID 129197731) is 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate.
What is the SMILES notation for 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?
The canonical SMILES for 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate is C=C(C)C(=O)OCCc1ccc(C(=O)OCCC2CCC(OC(=O)c3ccc(CCOC(=O)C(=C)C)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?
The InChIKey is LXCCDWNAZUSSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O8/c1-23(2)31(35)39-20-17-25-5-11-28(12-6-25)33(37)41-22-19-27-9-15-30(16-10-27)42-34(38)29-13-7-26(8-14-29)18-21-40-32(36)24(3)4/h5-8,11-14,27,30H,1,3,9-10,15-22H2,2,4H3.
What are the key properties of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate?
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate has a molecular weight of 576.69 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoyl]oxycyclohexyl]ethyl 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate is sourced from PubChem (CID 129197731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).