bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate

C30H34O4 — CID 66626911

IUPACbis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
SMILESCC(C)Cc1ccccc1COC(=O)c1ccccc1C(=O)OCc1ccccc1CC(C)C
InChIInChI=1S/C30H34O4/c1-21(2)17-23-11-5-7-13-25(23)19-33-29(31)27-15-9-10-16-28(27)30(32)34-20-26-14-8-6-12-24(26)18-22(3)4/h5-16,21-22H,17-20H2,1-4H3
InChIKeyUSPSJKUQYFJTAO-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.80
Rot. Bonds10

About bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate

bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate (PubChem CID 66626911) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
PubChem CID66626911
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Namebis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
SMILESCC(C)Cc1ccccc1COC(=O)c1ccccc1C(=O)OCc1ccccc1CC(C)C
InChIInChI=1S/C30H34O4/c1-21(2)17-23-11-5-7-13-25(23)19-33-29(31)27-15-9-10-16-28(27)30(32)34-20-26-14-8-6-12-24(26)18-22(3)4/h5-16,21-22H,17-20H2,1-4H3
InChIKeyUSPSJKUQYFJTAO-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropyl)benzoate
CID 166873105
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
naphthalen-1-ylmethyl 2-(2-methylpropanoylamino)benzoate
CID 926085
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220
3-[2-(carbamoyloxymethyl)phenyl]-2-methylpropanoic acid
CID 67924023
[(2S)-2-phenylpropanoyl] 2-hydroxy-3-(2-methylpropyl)benzoate
CID 91259575

Frequently Asked Questions

What is the IUPAC name of bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate (CID 66626911) is bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate is CC(C)Cc1ccccc1COC(=O)c1ccccc1C(=O)OCc1ccccc1CC(C)C.
What is the InChIKey of bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is USPSJKUQYFJTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-21(2)17-23-11-5-7-13-25(23)19-33-29(31)27-15-9-10-16-28(27)30(32)34-20-26-14-8-6-12-24(26)18-22(3)4/h5-16,21-22H,17-20H2,1-4H3.
What are the key properties of bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate?
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 458.60 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 66626911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).