(3-chlorophenyl) 2-methylpentanoate

C12H15ClO2 — CID 78777176

IUPAC(3-chlorophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2/c1-3-5-9(2)12(14)15-11-7-4-6-10(13)8-11/h4,6-9H,3,5H2,1-2H3
InChIKeyMADQVKYWNAKGAW-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.68
Rot. Bonds4

About (3-chlorophenyl) 2-methylpentanoate

(3-chlorophenyl) 2-methylpentanoate (PubChem CID 78777176) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (3-chlorophenyl) 2-methylpentanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-methylpentanoate
PubChem CID78777176
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(3-chlorophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2/c1-3-5-9(2)12(14)15-11-7-4-6-10(13)8-11/h4,6-9H,3,5H2,1-2H3
InChIKeyMADQVKYWNAKGAW-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.68
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

(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915
(3-chlorophenyl) N-pentan-2-ylcarbamate
CID 174677253
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(3-chlorophenyl) propyl carbonate
CID 91713194
propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699344
2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid
CID 43631975
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987
(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
CID 107564597
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
2-(3-chlorophenoxy)-5-methyloctan-3-amine
CID 105137963
3-(3-chlorophenoxy)butan-1-amine;propanoic acid
CID 142907984
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-methylpentanoate?
The IUPAC name of (3-chlorophenyl) 2-methylpentanoate (CID 78777176) is (3-chlorophenyl) 2-methylpentanoate.
What is the SMILES notation for (3-chlorophenyl) 2-methylpentanoate?
The canonical SMILES for (3-chlorophenyl) 2-methylpentanoate is CCCC(C)C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 2-methylpentanoate?
The InChIKey is MADQVKYWNAKGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-5-9(2)12(14)15-11-7-4-6-10(13)8-11/h4,6-9H,3,5H2,1-2H3.
What are the key properties of (3-chlorophenyl) 2-methylpentanoate?
(3-chlorophenyl) 2-methylpentanoate has a molecular weight of 226.70 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-methylpentanoate is sourced from PubChem (CID 78777176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).