1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate

C15H19ClO4 — CID 91701739

IUPAC1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate
SMILESCCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19ClO4/c1-5-8-19-13(17)15(3,4)14(18)20-11-6-7-12(16)10(2)9-11/h6-7,9H,5,8H2,1-4H3
InChIKeyDCVXJPKVJBORMZ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.53
Rot. Bonds5

About 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate

1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate (PubChem CID 91701739) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate
PubChem CID91701739
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate
SMILESCCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19ClO4/c1-5-8-19-13(17)15(3,4)14(18)20-11-6-7-12(16)10(2)9-11/h6-7,9H,5,8H2,1-4H3
InChIKeyDCVXJPKVJBORMZ-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate (CID 91701739) is 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate is CCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate?
The InChIKey is DCVXJPKVJBORMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-5-8-19-13(17)15(3,4)14(18)20-11-6-7-12(16)10(2)9-11/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate?
1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate has a molecular weight of 298.77 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91701739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).