2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate

C18H24O6 — CID 6819

IUPAC2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
InChIKeyGOJCZVPJCKEBQV-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.14
Rot. Bonds10

About 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate

2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate (PubChem CID 6819) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
PubChem CID6819
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
InChIKeyGOJCZVPJCKEBQV-UHFFFAOYSA-N
XLogP3.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate (CID 6819) is 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate is CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC.
What is the InChIKey of 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate?
The InChIKey is GOJCZVPJCKEBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate?
2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate has a molecular weight of 336.38 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).