bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate

C22H34O4 — CID 174952573

IUPACbis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate
SMILESCCc1ccc(C(=O)OCCC(C)C)c(C(=O)OCCC(C)C)c1CC
InChIInChI=1S/C22H34O4/c1-7-17-9-10-19(21(23)25-13-11-15(3)4)20(18(17)8-2)22(24)26-14-12-16(5)6/h9-10,15-16H,7-8,11-14H2,1-6H3
InChIKeyWDFSVCMSRIXABH-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.22
Rot. Bonds10

About bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate

bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate (PubChem CID 174952573) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate
PubChem CID174952573
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate
SMILESCCc1ccc(C(=O)OCCC(C)C)c(C(=O)OCCC(C)C)c1CC
InChIInChI=1S/C22H34O4/c1-7-17-9-10-19(21(23)25-13-11-15(3)4)20(18(17)8-2)22(24)26-14-12-16(5)6/h9-10,15-16H,7-8,11-14H2,1-6H3
InChIKeyWDFSVCMSRIXABH-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
CID 172843496
dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
CID 87733467
bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate
CID 69303394
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
hexyl 3,4-diethyl-2-hydroxybenzoate
CID 175409220

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate (CID 174952573) is bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate is CCc1ccc(C(=O)OCCC(C)C)c(C(=O)OCCC(C)C)c1CC.
What is the InChIKey of bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate?
The InChIKey is WDFSVCMSRIXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-7-17-9-10-19(21(23)25-13-11-15(3)4)20(18(17)8-2)22(24)26-14-12-16(5)6/h9-10,15-16H,7-8,11-14H2,1-6H3.
What are the key properties of bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate?
bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 174952573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).