(4-chlorophenyl)methyl 3-methylpentanoate

C13H17ClO2 — CID 102077326

IUPAC(4-chlorophenyl)methyl 3-methylpentanoate
SMILESCCC(C)CC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-10(2)8-13(15)16-9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyOIOBTUBNJLDRKU-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.82
Rot. Bonds5

About (4-chlorophenyl)methyl 3-methylpentanoate

(4-chlorophenyl)methyl 3-methylpentanoate (PubChem CID 102077326) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-methylpentanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-methylpentanoate
PubChem CID102077326
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(4-chlorophenyl)methyl 3-methylpentanoate
SMILESCCC(C)CC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-10(2)8-13(15)16-9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyOIOBTUBNJLDRKU-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl 2-(2-methylpropylamino)acetate
CID 65127392
benzyl 3,4-dimethylhexanoate
CID 123356915
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404
bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate
CID 141045502
1-(4-chlorophenoxy)-4-methylhexan-2-one
CID 105091656
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-methylpentanoate?
The IUPAC name of (4-chlorophenyl)methyl 3-methylpentanoate (CID 102077326) is (4-chlorophenyl)methyl 3-methylpentanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-methylpentanoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-methylpentanoate is CCC(C)CC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 3-methylpentanoate?
The InChIKey is OIOBTUBNJLDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-10(2)8-13(15)16-9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 3-methylpentanoate?
(4-chlorophenyl)methyl 3-methylpentanoate has a molecular weight of 240.73 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-methylpentanoate is sourced from PubChem (CID 102077326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).