methyl 2-(2-oxohexyl)benzoate

C14H18O3 — CID 11128232

IUPACmethyl 2-(2-oxohexyl)benzoate
SMILESCCCCC(=O)Cc1ccccc1C(=O)OC
InChIInChI=1S/C14H18O3/c1-3-4-8-12(15)10-11-7-5-6-9-13(11)14(16)17-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyMNIKKUMWJYYSSW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.78
Rot. Bonds6

About methyl 2-(2-oxohexyl)benzoate

methyl 2-(2-oxohexyl)benzoate (PubChem CID 11128232) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 2-(2-oxohexyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-oxohexyl)benzoate
PubChem CID11128232
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-(2-oxohexyl)benzoate
SMILESCCCCC(=O)Cc1ccccc1C(=O)OC
InChIInChI=1S/C14H18O3/c1-3-4-8-12(15)10-11-7-5-6-9-13(11)14(16)17-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyMNIKKUMWJYYSSW-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methane;methyl 2-propylbenzoate
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methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-(3-oxobutyl)benzoate
CID 3237420
1-(2-methoxyphenyl)undecan-2-one
CID 63409598
methyl benzoate;undecan-6-one
CID 174958584
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
1-(2-methylphenyl)heptan-2-one
CID 61055450
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxohexyl)benzoate?
The IUPAC name of methyl 2-(2-oxohexyl)benzoate (CID 11128232) is methyl 2-(2-oxohexyl)benzoate.
What is the SMILES notation for methyl 2-(2-oxohexyl)benzoate?
The canonical SMILES for methyl 2-(2-oxohexyl)benzoate is CCCCC(=O)Cc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-oxohexyl)benzoate?
The InChIKey is MNIKKUMWJYYSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-8-12(15)10-11-7-5-6-9-13(11)14(16)17-2/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of methyl 2-(2-oxohexyl)benzoate?
methyl 2-(2-oxohexyl)benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxohexyl)benzoate is sourced from PubChem (CID 11128232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).