4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate

C27H30O6 — CID 162697480

IUPAC4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)C1CCC(C(=O)Oc2cc(C)c(-c3ccccc3)c(C)c2)CC1
InChIInChI=1S/C27H30O6/c1-4-24(28)31-14-15-32-26(29)21-10-12-22(13-11-21)27(30)33-23-16-18(2)25(19(3)17-23)20-8-6-5-7-9-20/h4-9,16-17,21-22H,1,10-15H2,2-3H3
InChIKeyGDZMFAQINLJFRK-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.95
Rot. Bonds8

About 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate

4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate (PubChem CID 162697480) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate
PubChem CID162697480
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)C1CCC(C(=O)Oc2cc(C)c(-c3ccccc3)c(C)c2)CC1
InChIInChI=1S/C27H30O6/c1-4-24(28)31-14-15-32-26(29)21-10-12-22(13-11-21)27(30)33-23-16-18(2)25(19(3)17-23)20-8-6-5-7-9-20/h4-9,16-17,21-22H,1,10-15H2,2-3H3
InChIKeyGDZMFAQINLJFRK-UHFFFAOYSA-N
XLogP4.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-O-(3-chloro-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate;4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate;4-O-[4-(2-methylphenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate;1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-(4-phenylphenyl) cyclohexane-1,4-dicarboxylate;1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(4-phenoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(4-phenylphenyl) cyclohexane-1,4-dicarboxylate);4-O-(4-phenoxycarbonylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate;4-O-(4-phenylphenyl) 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-(4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate;4-O-(4-phenylphenyl) 1-O-(3-prop-2-enoyloxypropyl) cyclohexane-1,4-dicarboxylate
CID 163870527
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
2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
CID 162697574
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912176
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]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 140912162
4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339413
bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529952
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
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate (CID 162697480) is 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCOC(=O)C1CCC(C(=O)Oc2cc(C)c(-c3ccccc3)c(C)c2)CC1.
What is the InChIKey of 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is GDZMFAQINLJFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-4-24(28)31-14-15-32-26(29)21-10-12-22(13-11-21)27(30)33-23-16-18(2)25(19(3)17-23)20-8-6-5-7-9-20/h4-9,16-17,21-22H,1,10-15H2,2-3H3.
What are the key properties of 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate?
4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 450.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 162697480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).