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

C29H47ClO4 — CID 91720302

IUPAC2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)Cl
InChIInChI=1S/C29H47ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-28(31)26-21-18-19-22-27(26)29(32)34-24-25(2)30/h18-19,21-22,25H,3-17,20,23-24H2,1-2H3
InChIKeyOHSXFUARBDKWCO-UHFFFAOYSA-N
MW495.14 g/mol
LogP8.89
Rot. Bonds21

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

2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate (PubChem CID 91720302) has the molecular formula C29H47ClO4 and a molecular weight of 495.14 g/mol. Its IUPAC name is 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
PubChem CID91720302
Molecular FormulaC29H47ClO4
Molecular Weight495.14 g/mol
Exact Mass494.32
IUPAC Name2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)Cl
InChIInChI=1S/C29H47ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-28(31)26-21-18-19-22-27(26)29(32)34-24-25(2)30/h18-19,21-22,25H,3-17,20,23-24H2,1-2H3
InChIKeyOHSXFUARBDKWCO-UHFFFAOYSA-N
XLogP8.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.14
LogP ≤ 58.89
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'}

Analyze 2-O-(2-chloropropyl) 1-O-octadecyl 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-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720795
2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91720798
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate (CID 91720302) is 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)Cl.
What is the InChIKey of 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The InChIKey is OHSXFUARBDKWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-28(31)26-21-18-19-22-27(26)29(32)34-24-25(2)30/h18-19,21-22,25H,3-17,20,23-24H2,1-2H3.
What are the key properties of 2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate has a molecular weight of 495.14 g/mol, XLogP of 8.89, 21 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-octadecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).