methyl 3-(1-methyl-2-oxocycloheptyl)propanoate

C12H20O3 — CID 14691914

IUPACmethyl 3-(1-methyl-2-oxocycloheptyl)propanoate
SMILESCOC(=O)CCC1(C)CCCCCC1=O
InChIInChI=1S/C12H20O3/c1-12(9-7-11(14)15-2)8-5-3-4-6-10(12)13/h3-9H2,1-2H3
InChIKeySDGYEJDIJDDNHX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds3

About methyl 3-(1-methyl-2-oxocycloheptyl)propanoate

methyl 3-(1-methyl-2-oxocycloheptyl)propanoate (PubChem CID 14691914) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 3-(1-methyl-2-oxocycloheptyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-methyl-2-oxocycloheptyl)propanoate
PubChem CID14691914
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 3-(1-methyl-2-oxocycloheptyl)propanoate
SMILESCOC(=O)CCC1(C)CCCCCC1=O
InChIInChI=1S/C12H20O3/c1-12(9-7-11(14)15-2)8-5-3-4-6-10(12)13/h3-9H2,1-2H3
InChIKeySDGYEJDIJDDNHX-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-oxo-1-propylcyclohexyl)propanoate
CID 22757286
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
methyl (1R)-1-(3-methoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 11593798
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
methyl 2-(2-oxo-1-propylcyclohexyl)acetate
CID 18945516
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
2-(aminomethyl)-2-methylcyclohexan-1-one;hydrochloride
CID 105437255
methyl 3-[(3R,6R)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 2058555
methyl 3-[(3S,6S)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 6358680
2-but-2-ynyl-2-methylcyclohexan-1-one
CID 13308710
methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate
CID 71398473
2-[(dimethylamino)methyl]-2-methylcyclohexan-1-one
CID 13308219

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methyl-2-oxocycloheptyl)propanoate?
The IUPAC name of methyl 3-(1-methyl-2-oxocycloheptyl)propanoate (CID 14691914) is methyl 3-(1-methyl-2-oxocycloheptyl)propanoate.
What is the SMILES notation for methyl 3-(1-methyl-2-oxocycloheptyl)propanoate?
The canonical SMILES for methyl 3-(1-methyl-2-oxocycloheptyl)propanoate is COC(=O)CCC1(C)CCCCCC1=O.
What is the InChIKey of methyl 3-(1-methyl-2-oxocycloheptyl)propanoate?
The InChIKey is SDGYEJDIJDDNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(9-7-11(14)15-2)8-5-3-4-6-10(12)13/h3-9H2,1-2H3.
What are the key properties of methyl 3-(1-methyl-2-oxocycloheptyl)propanoate?
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methyl-2-oxocycloheptyl)propanoate is sourced from PubChem (CID 14691914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).