[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate

C30H32O8 — CID 58471421

IUPAC[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCc1ccc(OC(=O)CC2CCC(C(=O)Oc3ccc(COC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C30H32O8/c1-4-27(31)35-18-22-7-13-25(14-8-22)37-28(32)17-21-5-11-24(12-6-21)30(34)38-26-15-9-23(10-16-26)19-36-29(33)20(2)3/h4,7-10,13-16,21,24H,1-2,5-6,11-12,17-19H2,3H3
InChIKeyASURXGWYOITHNV-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.24
Rot. Bonds11

About [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate

[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate (PubChem CID 58471421) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
PubChem CID58471421
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCc1ccc(OC(=O)CC2CCC(C(=O)Oc3ccc(COC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C30H32O8/c1-4-27(31)35-18-22-7-13-25(14-8-22)37-28(32)17-21-5-11-24(12-6-21)30(34)38-26-15-9-23(10-16-26)19-36-29(33)20(2)3/h4,7-10,13-16,21,24H,1-2,5-6,11-12,17-19H2,3H3
InChIKeyASURXGWYOITHNV-UHFFFAOYSA-N
XLogP5.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate
CID 91610995
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 167706278
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912174
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159835979
(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 126680865
[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
CID 163872404
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate (CID 58471421) is [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate is C=CC(=O)OCc1ccc(OC(=O)CC2CCC(C(=O)Oc3ccc(COC(=O)C(=C)C)cc3)CC2)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The InChIKey is ASURXGWYOITHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O8/c1-4-27(31)35-18-22-7-13-25(14-8-22)37-28(32)17-21-5-11-24(12-6-21)30(34)38-26-15-9-23(10-16-26)19-36-29(33)20(2)3/h4,7-10,13-16,21,24H,1-2,5-6,11-12,17-19H2,3H3.
What are the key properties of [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58471421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).