2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate

C17H24O4 — CID 23502143

IUPAC2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(CC)c(C)cc1C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-8-9-21-17(19)15-11-13(6-2)12(4)10-14(15)16(18)20-7-3/h10-11H,5-9H2,1-4H3
InChIKeyGRRVLGVMZFGTLY-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.69
Rot. Bonds7

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

2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate (PubChem CID 23502143) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
PubChem CID23502143
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(CC)c(C)cc1C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-8-9-21-17(19)15-11-13(6-2)12(4)10-14(15)16(18)20-7-3/h10-11H,5-9H2,1-4H3
InChIKeyGRRVLGVMZFGTLY-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.69
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

1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502365
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
butyl 4-amino-2-methylbenzoate
CID 45089758
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2,4,5-trihydroxybenzoate
CID 139941755

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate (CID 23502143) is 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate is CCCCOC(=O)c1cc(CC)c(C)cc1C(=O)OCC.
What is the InChIKey of 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is GRRVLGVMZFGTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-8-9-21-17(19)15-11-13(6-2)12(4)10-14(15)16(18)20-7-3/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).