bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol

C28H48O5 — CID 157421675

IUPACbis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
SMILESCC(C)CO.CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1
InChIInChI=1S/C24H38O4.C4H10O/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2;1-4(2)3-5/h13-16,19-20H,5-12,17-18H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyBPMCUWWFHVARKO-UHFFFAOYSA-N
MW464.69 g/mol
LogP7.07
Rot. Bonds15

About bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol

bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol (PubChem CID 157421675) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol.

Molecular Properties

Compound Namebis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
PubChem CID157421675
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Namebis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
SMILESCC(C)CO.CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1
InChIInChI=1S/C24H38O4.C4H10O/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2;1-4(2)3-5/h13-16,19-20H,5-12,17-18H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyBPMCUWWFHVARKO-UHFFFAOYSA-N
XLogP7.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 4-formylbenzoate
CID 138566584
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-(2-bromoethoxy)benzoate
CID 139473811
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol?
The IUPAC name of bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol (CID 157421675) is bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol.
What is the SMILES notation for bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol?
The canonical SMILES for bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol is CC(C)CO.CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1.
What is the InChIKey of bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol?
The InChIKey is BPMCUWWFHVARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C4H10O/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2;1-4(2)3-5/h13-16,19-20H,5-12,17-18H2,1-4H3;4-5H,3H2,1-2H3.
What are the key properties of bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol?
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol has a molecular weight of 464.69 g/mol, XLogP of 7.07, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol is sourced from PubChem (CID 157421675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).