(4-chlorophenyl) 3,4-dimethylpentanoate

C13H17ClO2 — CID 123230696

IUPAC(4-chlorophenyl) 3,4-dimethylpentanoate
SMILESCC(C)C(C)CC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-9(2)10(3)8-13(15)16-12-6-4-11(14)5-7-12/h4-7,9-10H,8H2,1-3H3
InChIKeyIXICBQGWGBAVRI-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.93
Rot. Bonds4

About (4-chlorophenyl) 3,4-dimethylpentanoate

(4-chlorophenyl) 3,4-dimethylpentanoate (PubChem CID 123230696) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (4-chlorophenyl) 3,4-dimethylpentanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3,4-dimethylpentanoate
PubChem CID123230696
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(4-chlorophenyl) 3,4-dimethylpentanoate
SMILESCC(C)C(C)CC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-9(2)10(3)8-13(15)16-12-6-4-11(14)5-7-12/h4-7,9-10H,8H2,1-3H3
InChIKeyIXICBQGWGBAVRI-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
CID 89350201
(4-chlorophenyl) 2-methoxyacetate
CID 849221
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
(4-chlorophenyl) pentanoate
CID 532709
potassium;(4-chlorophenyl) 2-aminoacetate;hydride
CID 174962254
(4-chlorophenyl) acetate
CID 13410
[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 6976175
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
[4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate
CID 51703447
(4-chlorophenyl) 2-oxopropanoate
CID 22420053

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3,4-dimethylpentanoate?
The IUPAC name of (4-chlorophenyl) 3,4-dimethylpentanoate (CID 123230696) is (4-chlorophenyl) 3,4-dimethylpentanoate.
What is the SMILES notation for (4-chlorophenyl) 3,4-dimethylpentanoate?
The canonical SMILES for (4-chlorophenyl) 3,4-dimethylpentanoate is CC(C)C(C)CC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 3,4-dimethylpentanoate?
The InChIKey is IXICBQGWGBAVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(2)10(3)8-13(15)16-12-6-4-11(14)5-7-12/h4-7,9-10H,8H2,1-3H3.
What are the key properties of (4-chlorophenyl) 3,4-dimethylpentanoate?
(4-chlorophenyl) 3,4-dimethylpentanoate has a molecular weight of 240.73 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3,4-dimethylpentanoate is sourced from PubChem (CID 123230696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).