1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate

C21H32O4 — CID 23502390

IUPAC1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(C)c(CC)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C21H32O4/c1-6-8-11-24-20(22)18-13-16(5)17(7-2)14-19(18)21(23)25-12-9-10-15(3)4/h13-15H,6-12H2,1-5H3
InChIKeyLCUOEFDWLSNNPR-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.11
Rot. Bonds10

About 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate

1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate (PubChem CID 23502390) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
PubChem CID23502390
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(C)c(CC)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C21H32O4/c1-6-8-11-24-20(22)18-13-16(5)17(7-2)14-19(18)21(23)25-12-9-10-15(3)4/h13-15H,6-12H2,1-5H3
InChIKeyLCUOEFDWLSNNPR-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
4-methylpentyl 2-methylbenzoate
CID 576918
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate (CID 23502390) is 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate is CCCCOC(=O)c1cc(C)c(CC)cc1C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is LCUOEFDWLSNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-8-11-24-20(22)18-13-16(5)17(7-2)14-19(18)21(23)25-12-9-10-15(3)4/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).