bis(2-butylbenzoyl) benzene-1,2-dicarboxylate

C30H30O6 — CID 87505801

IUPACbis(2-butylbenzoyl) benzene-1,2-dicarboxylate
SMILESCCCCc1ccccc1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)c1ccccc1CCCC
InChIInChI=1S/C30H30O6/c1-3-5-13-21-15-7-9-17-23(21)27(31)35-29(33)25-19-11-12-20-26(25)30(34)36-28(32)24-18-10-8-16-22(24)14-6-4-2/h7-12,15-20H,3-6,13-14H2,1-2H3
InChIKeyVGNOQPXEZILJKD-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.37
Rot. Bonds10

About bis(2-butylbenzoyl) benzene-1,2-dicarboxylate

bis(2-butylbenzoyl) benzene-1,2-dicarboxylate (PubChem CID 87505801) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is bis(2-butylbenzoyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-butylbenzoyl) benzene-1,2-dicarboxylate
PubChem CID87505801
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Namebis(2-butylbenzoyl) benzene-1,2-dicarboxylate
SMILESCCCCc1ccccc1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)c1ccccc1CCCC
InChIInChI=1S/C30H30O6/c1-3-5-13-21-15-7-9-17-23(21)27(31)35-29(33)25-19-11-12-20-26(25)30(34)36-28(32)24-18-10-8-16-22(24)14-6-4-2/h7-12,15-20H,3-6,13-14H2,1-2H3
InChIKeyVGNOQPXEZILJKD-UHFFFAOYSA-N
XLogP6.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-butylbenzoate
CID 22439993
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
2-docosylbenzenecarboperoxoic acid
CID 90868590
2-butylbenzamide
CID 15468173
azane;2-butylbenzoic acid
CID 174819524
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
(2-methyloxiran-2-yl)methyl 2-butylbenzoate
CID 101305261
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
butyl 2-propylbenzoate
CID 20558593
(2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate
CID 175011657
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
CID 126566862

Frequently Asked Questions

What is the IUPAC name of bis(2-butylbenzoyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-butylbenzoyl) benzene-1,2-dicarboxylate (CID 87505801) is bis(2-butylbenzoyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-butylbenzoyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-butylbenzoyl) benzene-1,2-dicarboxylate is CCCCc1ccccc1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)c1ccccc1CCCC.
What is the InChIKey of bis(2-butylbenzoyl) benzene-1,2-dicarboxylate?
The InChIKey is VGNOQPXEZILJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-3-5-13-21-15-7-9-17-23(21)27(31)35-29(33)25-19-11-12-20-26(25)30(34)36-28(32)24-18-10-8-16-22(24)14-6-4-2/h7-12,15-20H,3-6,13-14H2,1-2H3.
What are the key properties of bis(2-butylbenzoyl) benzene-1,2-dicarboxylate?
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate has a molecular weight of 486.56 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylbenzoyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 87505801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).