[3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate

C23H26O6 — CID 135157812

IUPAC[3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(C)c(OCc2cc(O)cc(OC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C23H26O6/c1-14(2)21(25)28-18-8-7-15(3)20(12-18)27-13-16-9-17(24)11-19(10-16)29-22(26)23(4,5)6/h7-12,24H,1,13H2,2-6H3
InChIKeyCVSZOLJKZPMDEU-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.71
Rot. Bonds6

About [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate

[3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 135157812) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID135157812
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(C)c(OCc2cc(O)cc(OC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C23H26O6/c1-14(2)21(25)28-18-8-7-15(3)20(12-18)27-13-16-9-17(24)11-19(10-16)29-22(26)23(4,5)6/h7-12,24H,1,13H2,2-6H3
InChIKeyCVSZOLJKZPMDEU-UHFFFAOYSA-N
XLogP4.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
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

[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
CID 163418852
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
CID 170106179
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
CID 70366856
[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 147925089

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate (CID 135157812) is [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(C)c(OCc2cc(O)cc(OC(=O)C(C)(C)C)c2)c1.
What is the InChIKey of [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is CVSZOLJKZPMDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-14(2)21(25)28-18-8-7-15(3)20(12-18)27-13-16-9-17(24)11-19(10-16)29-22(26)23(4,5)6/h7-12,24H,1,13H2,2-6H3.
What are the key properties of [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate?
[3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 398.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[[2-methyl-5-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135157812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).