1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

C17H23ClO4 — CID 91691674

IUPAC1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-12(2)6-5-11-21-15(19)17(3,4)16(20)22-14-9-7-13(18)8-10-14/h7-10,12H,5-6,11H2,1-4H3
InChIKeyOGHCFELJQDDNJR-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.25
Rot. Bonds7

About 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (PubChem CID 91691674) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
PubChem CID91691674
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-12(2)6-5-11-21-15(19)17(3,4)16(20)22-14-9-7-13(18)8-10-14/h7-10,12H,5-6,11H2,1-4H3
InChIKeyOGHCFELJQDDNJR-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (CID 91691674) is 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The InChIKey is OGHCFELJQDDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-12(2)6-5-11-21-15(19)17(3,4)16(20)22-14-9-7-13(18)8-10-14/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate has a molecular weight of 326.82 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).