1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate

C14H17ClO4 — CID 6424033

IUPAC1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCl
InChIInChI=1S/C14H17ClO4/c1-2-3-9-18-13(16)11-6-4-5-7-12(11)14(17)19-10-8-15/h4-7H,2-3,8-10H2,1H3
InChIKeyVVIKUBUCYDEPLX-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.04
Rot. Bonds7

About 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate

1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate (PubChem CID 6424033) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
PubChem CID6424033
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCl
InChIInChI=1S/C14H17ClO4/c1-2-3-9-18-13(16)11-6-4-5-7-12(11)14(17)19-10-8-15/h4-7H,2-3,8-10H2,1H3
InChIKeyVVIKUBUCYDEPLX-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 6424032
2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6424034
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate (CID 6424033) is 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCCCl.
What is the InChIKey of 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate?
The InChIKey is VVIKUBUCYDEPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-2-3-9-18-13(16)11-6-4-5-7-12(11)14(17)19-10-8-15/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate?
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate has a molecular weight of 284.74 g/mol, XLogP of 3.04, 7 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-(2-chloroethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).