bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate

C26H42O4 — CID 71346717

IUPACbis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
SMILESCC(C)CC(C)(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)(C)CC(C)C
InChIInChI=1S/C26H42O4/c1-19(2)17-25(5,6)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-26(7,8)18-20(3)4/h9-12,19-20H,13-18H2,1-8H3
InChIKeyYPDKNXPRUMSKTI-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.93
Rot. Bonds12

About bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate

bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate (PubChem CID 71346717) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
PubChem CID71346717
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
SMILESCC(C)CC(C)(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)(C)CC(C)C
InChIInChI=1S/C26H42O4/c1-19(2)17-25(5,6)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-26(7,8)18-20(3)4/h9-12,19-20H,13-18H2,1-8H3
InChIKeyYPDKNXPRUMSKTI-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
CID 131983572
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
2,2,4-trimethylpentyl benzoate
CID 146500869
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
CID 81478597
dibutyl benzene-1,2-dicarboxylate
CID 69108201
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 91719684
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825

Frequently Asked Questions

What is the IUPAC name of bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate (CID 71346717) is bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate is CC(C)CC(C)(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)(C)CC(C)C.
What is the InChIKey of bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate?
The InChIKey is YPDKNXPRUMSKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-19(2)17-25(5,6)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-26(7,8)18-20(3)4/h9-12,19-20H,13-18H2,1-8H3.
What are the key properties of bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate?
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 71346717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).