bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate

C26H42O4 — CID 69124663

IUPACbis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate
SMILESCCCCC(OC(=O)c1ccc(CC)cc1C(=O)OC(CCCC)C(C)C)C(C)C
InChIInChI=1S/C26H42O4/c1-8-11-13-23(18(4)5)29-25(27)21-16-15-20(10-3)17-22(21)26(28)30-24(19(6)7)14-12-9-2/h15-19,23-24H,8-14H2,1-7H3
InChIKeyWUVSMAQXSIZUMG-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.99
Rot. Bonds13

About bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate

bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate (PubChem CID 69124663) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate
PubChem CID69124663
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate
SMILESCCCCC(OC(=O)c1ccc(CC)cc1C(=O)OC(CCCC)C(C)C)C(C)C
InChIInChI=1S/C26H42O4/c1-8-11-13-23(18(4)5)29-25(27)21-16-15-20(10-3)17-22(21)26(28)30-24(19(6)7)14-12-9-2/h15-19,23-24H,8-14H2,1-7H3
InChIKeyWUVSMAQXSIZUMG-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 69124413
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139909226
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
2-methylheptan-3-yl hydrogen carbonate
CID 87132104
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 91719615

Frequently Asked Questions

What is the IUPAC name of bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate (CID 69124663) is bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate is CCCCC(OC(=O)c1ccc(CC)cc1C(=O)OC(CCCC)C(C)C)C(C)C.
What is the InChIKey of bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate?
The InChIKey is WUVSMAQXSIZUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-8-11-13-23(18(4)5)29-25(27)21-16-15-20(10-3)17-22(21)26(28)30-24(19(6)7)14-12-9-2/h15-19,23-24H,8-14H2,1-7H3.
What are the key properties of bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate?
bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 69124663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).