methyl 6-(3-methylphenyl)-6-oxohexanoate

C14H18O3 — CID 146007506

IUPACmethyl 6-(3-methylphenyl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)c1cccc(C)c1
InChIInChI=1S/C14H18O3/c1-11-6-5-7-12(10-11)13(15)8-3-4-9-14(16)17-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyUNEJXWZGRRNSBZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.91
Rot. Bonds6

About methyl 6-(3-methylphenyl)-6-oxohexanoate

methyl 6-(3-methylphenyl)-6-oxohexanoate (PubChem CID 146007506) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 6-(3-methylphenyl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(3-methylphenyl)-6-oxohexanoate
PubChem CID146007506
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl 6-(3-methylphenyl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)c1cccc(C)c1
InChIInChI=1S/C14H18O3/c1-11-6-5-7-12(10-11)13(15)8-3-4-9-14(16)17-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyUNEJXWZGRRNSBZ-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
1-(3-methylphenyl)butan-1-one
CID 4304992
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
5-methoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308941
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylphenyl)-6-oxohexanoate?
The IUPAC name of methyl 6-(3-methylphenyl)-6-oxohexanoate (CID 146007506) is methyl 6-(3-methylphenyl)-6-oxohexanoate.
What is the SMILES notation for methyl 6-(3-methylphenyl)-6-oxohexanoate?
The canonical SMILES for methyl 6-(3-methylphenyl)-6-oxohexanoate is COC(=O)CCCCC(=O)c1cccc(C)c1.
What is the InChIKey of methyl 6-(3-methylphenyl)-6-oxohexanoate?
The InChIKey is UNEJXWZGRRNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11-6-5-7-12(10-11)13(15)8-3-4-9-14(16)17-2/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of methyl 6-(3-methylphenyl)-6-oxohexanoate?
methyl 6-(3-methylphenyl)-6-oxohexanoate has a molecular weight of 234.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylphenyl)-6-oxohexanoate is sourced from PubChem (CID 146007506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).