bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate

C36H62O4 — CID 70543205

IUPACbis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
SMILESCCCCCC(CCCC)(CCCC)OC(=O)c1ccccc1C(=O)OC(CCCC)(CCCC)CCCCC
InChIInChI=1S/C36H62O4/c1-7-13-21-29-35(25-15-9-3,26-16-10-4)39-33(37)31-23-19-20-24-32(31)34(38)40-36(27-17-11-5,28-18-12-6)30-22-14-8-2/h19-20,23-24H,7-18,21-22,25-30H2,1-6H3
InChIKeyCHNJNPXUVDDQCR-UHFFFAOYSA-N
MW558.89 g/mol
LogP11.40
Rot. Bonds24

About bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate

bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate (PubChem CID 70543205) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
PubChem CID70543205
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Namebis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
SMILESCCCCCC(CCCC)(CCCC)OC(=O)c1ccccc1C(=O)OC(CCCC)(CCCC)CCCCC
InChIInChI=1S/C36H62O4/c1-7-13-21-29-35(25-15-9-3,26-16-10-4)39-33(37)31-23-19-20-24-32(31)34(38)40-36(27-17-11-5,28-18-12-6)30-22-14-8-2/h19-20,23-24H,7-18,21-22,25-30H2,1-6H3
InChIKeyCHNJNPXUVDDQCR-UHFFFAOYSA-N
XLogP11.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
CID 141029349
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate
CID 69124798
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate (CID 70543205) is bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate is CCCCCC(CCCC)(CCCC)OC(=O)c1ccccc1C(=O)OC(CCCC)(CCCC)CCCCC.
What is the InChIKey of bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate?
The InChIKey is CHNJNPXUVDDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O4/c1-7-13-21-29-35(25-15-9-3,26-16-10-4)39-33(37)31-23-19-20-24-32(31)34(38)40-36(27-17-11-5,28-18-12-6)30-22-14-8-2/h19-20,23-24H,7-18,21-22,25-30H2,1-6H3.
What are the key properties of bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate?
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate has a molecular weight of 558.89 g/mol, XLogP of 11.40, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 70543205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).