2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate

C15H19ClO4 — CID 91720151

IUPAC2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCC(C)Cl
InChIInChI=1S/C15H19ClO4/c1-10(2)8-19-14(17)12-6-4-5-7-13(12)15(18)20-9-11(3)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIJGZXOXUGIBFIO-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.28
Rot. Bonds6

About 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate

2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (PubChem CID 91720151) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
PubChem CID91720151
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCC(C)Cl
InChIInChI=1S/C15H19ClO4/c1-10(2)8-19-14(17)12-6-4-5-7-13(12)15(18)20-9-11(3)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIJGZXOXUGIBFIO-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-methylpropyl 2-(2-methylpropylamino)benzoate
CID 19428899
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate
CID 90417764
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-methylpropyl 2-[2-(methylamino)ethyl]benzoate
CID 104548518
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (CID 91720151) is 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccccc1C(=O)OCC(C)Cl.
What is the InChIKey of 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is IJGZXOXUGIBFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-10(2)8-19-14(17)12-6-4-5-7-13(12)15(18)20-9-11(3)16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 298.77 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).