bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate

C28H28O8 — CID 134310367

IUPACbis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(COC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C28H28O8/c1-3-25(29)33-17-19-5-13-23(14-6-19)35-27(31)21-9-11-22(12-10-21)28(32)36-24-15-7-20(8-16-24)18-34-26(30)4-2/h3-8,13-16,21-22H,1-2,9-12,17-18H2
InChIKeyWWEWFOPRYLMBOJ-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.46
Rot. Bonds10

About bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 134310367) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID134310367
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Namebis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(COC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C28H28O8/c1-3-25(29)33-17-19-5-13-23(14-6-19)35-27(31)21-9-11-22(12-10-21)28(32)36-24-15-7-20(8-16-24)18-34-26(30)4-2/h3-8,13-16,21-22H,1-2,9-12,17-18H2
InChIKeyWWEWFOPRYLMBOJ-UHFFFAOYSA-N
XLogP4.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.46
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

[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 167706278
cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate
CID 91610995
[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 58471421
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159835979
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
4-O-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyalumanyl 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 163438771

Frequently Asked Questions

What is the IUPAC name of bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 134310367) is bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(COC(=O)C=C)cc3)CC2)cc1.
What is the InChIKey of bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is WWEWFOPRYLMBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O8/c1-3-25(29)33-17-19-5-13-23(14-6-19)35-27(31)21-9-11-22(12-10-21)28(32)36-24-15-7-20(8-16-24)18-34-26(30)4-2/h3-8,13-16,21-22H,1-2,9-12,17-18H2.
What are the key properties of bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 492.52 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134310367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).