bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate

C30H42O4 — CID 141439516

IUPACbis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate
SMILESCCCC(C)(C)CCOC(=O)c1cccc(-c2ccccc2)c1C(=O)OCCC(C)(C)CCC
InChIInChI=1S/C30H42O4/c1-7-17-29(3,4)19-21-33-27(31)25-16-12-15-24(23-13-10-9-11-14-23)26(25)28(32)34-22-20-30(5,6)18-8-2/h9-16H,7-8,17-22H2,1-6H3
InChIKeyNYORZSJEDLZSFL-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.10
Rot. Bonds13

About bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate

bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate (PubChem CID 141439516) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate
PubChem CID141439516
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Namebis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate
SMILESCCCC(C)(C)CCOC(=O)c1cccc(-c2ccccc2)c1C(=O)OCCC(C)(C)CCC
InChIInChI=1S/C30H42O4/c1-7-17-29(3,4)19-21-33-27(31)25-16-12-15-24(23-13-10-9-11-14-23)26(25)28(32)34-22-20-30(5,6)18-8-2/h9-16H,7-8,17-22H2,1-6H3
InChIKeyNYORZSJEDLZSFL-UHFFFAOYSA-N
XLogP8.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate
CID 141439530
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate
CID 135339120
3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
CID 91137704
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256

Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate (CID 141439516) is bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate is CCCC(C)(C)CCOC(=O)c1cccc(-c2ccccc2)c1C(=O)OCCC(C)(C)CCC.
What is the InChIKey of bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate?
The InChIKey is NYORZSJEDLZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-7-17-29(3,4)19-21-33-27(31)25-16-12-15-24(23-13-10-9-11-14-23)26(25)28(32)34-22-20-30(5,6)18-8-2/h9-16H,7-8,17-22H2,1-6H3.
What are the key properties of bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate?
bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate has a molecular weight of 466.66 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 141439516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).