methyl 6-(3-chlorophenyl)-5-methylhexanoate

C14H19ClO2 — CID 174399912

IUPACmethyl 6-(3-chlorophenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-11(5-3-8-14(16)17-2)9-12-6-4-7-13(15)10-12/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeySBFUEWHFLUIZJY-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.86
Rot. Bonds6

About methyl 6-(3-chlorophenyl)-5-methylhexanoate

methyl 6-(3-chlorophenyl)-5-methylhexanoate (PubChem CID 174399912) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is methyl 6-(3-chlorophenyl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-(3-chlorophenyl)-5-methylhexanoate
PubChem CID174399912
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Namemethyl 6-(3-chlorophenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-11(5-3-8-14(16)17-2)9-12-6-4-7-13(15)10-12/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeySBFUEWHFLUIZJY-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-amino-5-(3-chlorophenyl)pentanoate
CID 62962583
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
5-(3-chlorophenyl)-4-methylpentan-2-one
CID 64721392
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814
fluoro 5-methyl-6-phenylhexanoate
CID 174615572
1-chloro-3-(3-chloro-2-methylpropyl)benzene
CID 64665246
methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate
CID 94696577
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
1-(3-chlorophenyl)-3-ethoxy-N-methylbutan-2-amine
CID 64533188
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
5-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 82854339

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chlorophenyl)-5-methylhexanoate?
The IUPAC name of methyl 6-(3-chlorophenyl)-5-methylhexanoate (CID 174399912) is methyl 6-(3-chlorophenyl)-5-methylhexanoate.
What is the SMILES notation for methyl 6-(3-chlorophenyl)-5-methylhexanoate?
The canonical SMILES for methyl 6-(3-chlorophenyl)-5-methylhexanoate is COC(=O)CCCC(C)Cc1cccc(Cl)c1.
What is the InChIKey of methyl 6-(3-chlorophenyl)-5-methylhexanoate?
The InChIKey is SBFUEWHFLUIZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-11(5-3-8-14(16)17-2)9-12-6-4-7-13(15)10-12/h4,6-7,10-11H,3,5,8-9H2,1-2H3.
What are the key properties of methyl 6-(3-chlorophenyl)-5-methylhexanoate?
methyl 6-(3-chlorophenyl)-5-methylhexanoate has a molecular weight of 254.76 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chlorophenyl)-5-methylhexanoate is sourced from PubChem (CID 174399912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).