(3,5-dimethylphenyl) 5-chloropentanoate

C13H17ClO2 — CID 532701

IUPAC(3,5-dimethylphenyl) 5-chloropentanoate
SMILESCc1cc(C)cc(OC(=O)CCCCCl)c1
InChIInChI=1S/C13H17ClO2/c1-10-7-11(2)9-12(8-10)16-13(15)5-3-4-6-14/h7-9H,3-6H2,1-2H3
InChIKeyZZLQVNHJJPBAPS-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.62
Rot. Bonds5

About (3,5-dimethylphenyl) 5-chloropentanoate

(3,5-dimethylphenyl) 5-chloropentanoate (PubChem CID 532701) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 5-chloropentanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 5-chloropentanoate
PubChem CID532701
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(3,5-dimethylphenyl) 5-chloropentanoate
SMILESCc1cc(C)cc(OC(=O)CCCCCl)c1
InChIInChI=1S/C13H17ClO2/c1-10-7-11(2)9-12(8-10)16-13(15)5-3-4-6-14/h7-9H,3-6H2,1-2H3
InChIKeyZZLQVNHJJPBAPS-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
bis(4-methylphenyl) hexanedioate
CID 521615
bis(3-methylphenyl) pentanedioate
CID 70246036
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-fluorophenyl) 6-chlorohexanoate
CID 91714533
(3-methylphenyl) 11-bromoundecanoate
CID 15852167

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 5-chloropentanoate?
The IUPAC name of (3,5-dimethylphenyl) 5-chloropentanoate (CID 532701) is (3,5-dimethylphenyl) 5-chloropentanoate.
What is the SMILES notation for (3,5-dimethylphenyl) 5-chloropentanoate?
The canonical SMILES for (3,5-dimethylphenyl) 5-chloropentanoate is Cc1cc(C)cc(OC(=O)CCCCCl)c1.
What is the InChIKey of (3,5-dimethylphenyl) 5-chloropentanoate?
The InChIKey is ZZLQVNHJJPBAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-10-7-11(2)9-12(8-10)16-13(15)5-3-4-6-14/h7-9H,3-6H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 5-chloropentanoate?
(3,5-dimethylphenyl) 5-chloropentanoate has a molecular weight of 240.73 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 5-chloropentanoate is sourced from PubChem (CID 532701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).