bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate

C32H46O4 — CID 141439530

IUPACbis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate
SMILESCCC(C)(C)CCCCOC(=O)c1cccc(-c2ccccc2)c1C(=O)OCCCCC(C)(C)CC
InChIInChI=1S/C32H46O4/c1-7-31(3,4)21-12-14-23-35-29(33)27-20-16-19-26(25-17-10-9-11-18-25)28(27)30(34)36-24-15-13-22-32(5,6)8-2/h9-11,16-20H,7-8,12-15,21-24H2,1-6H3
InChIKeyRQGICYFVDVZFHN-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.88
Rot. Bonds15

About bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate

bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate (PubChem CID 141439530) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate
PubChem CID141439530
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Namebis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate
SMILESCCC(C)(C)CCCCOC(=O)c1cccc(-c2ccccc2)c1C(=O)OCCCCC(C)(C)CC
InChIInChI=1S/C32H46O4/c1-7-31(3,4)21-12-14-23-35-29(33)27-20-16-19-26(25-17-10-9-11-18-25)28(27)30(34)36-24-15-13-22-32(5,6)8-2/h9-11,16-20H,7-8,12-15,21-24H2,1-6H3
InChIKeyRQGICYFVDVZFHN-UHFFFAOYSA-N
XLogP8.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.88
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

bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate
CID 141439516
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
CID 91137704
2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318453
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672

Frequently Asked Questions

What is the IUPAC name of bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate (CID 141439530) is bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate is CCC(C)(C)CCCCOC(=O)c1cccc(-c2ccccc2)c1C(=O)OCCCCC(C)(C)CC.
What is the InChIKey of bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate?
The InChIKey is RQGICYFVDVZFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-7-31(3,4)21-12-14-23-35-29(33)27-20-16-19-26(25-17-10-9-11-18-25)28(27)30(34)36-24-15-13-22-32(5,6)8-2/h9-11,16-20H,7-8,12-15,21-24H2,1-6H3.
What are the key properties of bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate?
bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate has a molecular weight of 494.72 g/mol, XLogP of 8.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 141439530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).