bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate

C20H30O4 — CID 23502202

IUPACbis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
SMILESCCCCc1ccc(C(=O)OCC(C)C)c(C(=O)OCC(C)C)c1
InChIInChI=1S/C20H30O4/c1-6-7-8-16-9-10-17(19(21)23-12-14(2)3)18(11-16)20(22)24-13-15(4)5/h9-11,14-15H,6-8,12-13H2,1-5H3
InChIKeyYBJCNEDGNRSCEI-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.65
Rot. Bonds9

About bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate

bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate (PubChem CID 23502202) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
PubChem CID23502202
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namebis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
SMILESCCCCc1ccc(C(=O)OCC(C)C)c(C(=O)OCC(C)C)c1
InChIInChI=1S/C20H30O4/c1-6-7-8-16-9-10-17(19(21)23-12-14(2)3)18(11-16)20(22)24-13-15(4)5/h9-11,14-15H,6-8,12-13H2,1-5H3
InChIKeyYBJCNEDGNRSCEI-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
ethyl 2,5-dibutylbenzoate
CID 166059942
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
CID 101384332
methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate
CID 145310956
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-methylpentyl 4-butylbenzoate
CID 91723771
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate
CID 6424181
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate
CID 140608595
bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate
CID 69124663
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate (CID 23502202) is bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate is CCCCc1ccc(C(=O)OCC(C)C)c(C(=O)OCC(C)C)c1.
What is the InChIKey of bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate?
The InChIKey is YBJCNEDGNRSCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-7-8-16-9-10-17(19(21)23-12-14(2)3)18(11-16)20(22)24-13-15(4)5/h9-11,14-15H,6-8,12-13H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate?
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).