methyl 2-(3-chloro-4-methylphenyl)hexanoate

C14H19ClO2 — CID 107560881

IUPACmethyl 2-(3-chloro-4-methylphenyl)hexanoate
SMILESCCCCC(C(=O)OC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-4-5-6-12(14(16)17-3)11-8-7-10(2)13(15)9-11/h7-9,12H,4-6H2,1-3H3
InChIKeyCVRNWYBHPWCDDQ-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.10
Rot. Bonds5

About methyl 2-(3-chloro-4-methylphenyl)hexanoate

methyl 2-(3-chloro-4-methylphenyl)hexanoate (PubChem CID 107560881) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-methylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-methylphenyl)hexanoate
PubChem CID107560881
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-(3-chloro-4-methylphenyl)hexanoate
SMILESCCCCC(C(=O)OC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-4-5-6-12(14(16)17-3)11-8-7-10(2)13(15)9-11/h7-9,12H,4-6H2,1-3H3
InChIKeyCVRNWYBHPWCDDQ-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
methyl 3-(3-chloro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 106818489
methyl 2-[3-(2-methylpropyl)phenyl]hexanoate
CID 116545509
methyl 2-phenylheptanoate
CID 143443478
(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide
CID 113304721
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid
CID 175200699
2-(3,4-dichlorophenyl)-N-(methylcarbamoyl)hexanamide
CID 18626625
propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate
CID 106818224

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-methylphenyl)hexanoate?
The IUPAC name of methyl 2-(3-chloro-4-methylphenyl)hexanoate (CID 107560881) is methyl 2-(3-chloro-4-methylphenyl)hexanoate.
What is the SMILES notation for methyl 2-(3-chloro-4-methylphenyl)hexanoate?
The canonical SMILES for methyl 2-(3-chloro-4-methylphenyl)hexanoate is CCCCC(C(=O)OC)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-methylphenyl)hexanoate?
The InChIKey is CVRNWYBHPWCDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-4-5-6-12(14(16)17-3)11-8-7-10(2)13(15)9-11/h7-9,12H,4-6H2,1-3H3.
What are the key properties of methyl 2-(3-chloro-4-methylphenyl)hexanoate?
methyl 2-(3-chloro-4-methylphenyl)hexanoate has a molecular weight of 254.76 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-methylphenyl)hexanoate is sourced from PubChem (CID 107560881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).