[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate

C29H34O6 — CID 146513219

IUPAC[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)Cc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H34O6/c1-19(2)26(30)33-17-22(18-34-27(31)20(3)4)16-21-8-10-23(11-9-21)24-12-14-25(15-13-24)35-28(32)29(5,6)7/h8-15,22H,1,3,16-18H2,2,4-7H3
InChIKeyWOKNGUKLTLJGHE-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.70
Rot. Bonds10

About [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate

[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 146513219) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID146513219
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)Cc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H34O6/c1-19(2)26(30)33-17-22(18-34-27(31)20(3)4)16-21-8-10-23(11-9-21)24-12-14-25(15-13-24)35-28(32)29(5,6)7/h8-15,22H,1,3,16-18H2,2,4-7H3
InChIKeyWOKNGUKLTLJGHE-UHFFFAOYSA-N
XLogP5.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate
CID 123357249
[2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate
CID 155420683
[2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138664459
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[2-[[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoxymethoxy)propyl] 2,2-dimethylpropanoate
CID 167074535
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
[2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 126569823
[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 126564418
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 166645823
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate (CID 146513219) is [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)Cc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WOKNGUKLTLJGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-19(2)26(30)33-17-22(18-34-27(31)20(3)4)16-21-8-10-23(11-9-21)24-12-14-25(15-13-24)35-28(32)29(5,6)7/h8-15,22H,1,3,16-18H2,2,4-7H3.
What are the key properties of [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?
[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 478.59 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146513219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).