bis(2-ethylhexyl) benzene-1,2-dicarboxylate

C24H38O4 — CID 8343

IUPACbis(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
InChIKeyBJQHLKABXJIVAM-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.43
Rot. Bonds14

About bis(2-ethylhexyl) benzene-1,2-dicarboxylate

bis(2-ethylhexyl) benzene-1,2-dicarboxylate (PubChem CID 8343) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is bis(2-ethylhexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) benzene-1,2-dicarboxylate
PubChem CID8343
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namebis(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
InChIKeyBJQHLKABXJIVAM-UHFFFAOYSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Phthalic Anhydride
CID 6811
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Diisobutyl phthalate
CID 6782
Dipentyl phthalate
CID 8561

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) benzene-1,2-dicarboxylate (CID 8343) is bis(2-ethylhexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) benzene-1,2-dicarboxylate is CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) benzene-1,2-dicarboxylate?
The InChIKey is BJQHLKABXJIVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) benzene-1,2-dicarboxylate?
bis(2-ethylhexyl) benzene-1,2-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 6.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 8343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).