methyl 3-(3-oxocyclohexyl)propanoate

C10H16O3 — CID 538977

IUPACmethyl 3-(3-oxocyclohexyl)propanoate
SMILESCOC(=O)CCC1CCCC(=O)C1
InChIInChI=1S/C10H16O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h8H,2-7H2,1H3
InChIKeyWXQCUJQZHHWZLU-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-(3-oxocyclohexyl)propanoate

methyl 3-(3-oxocyclohexyl)propanoate (PubChem CID 538977) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 3-(3-oxocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-oxocyclohexyl)propanoate
PubChem CID538977
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 3-(3-oxocyclohexyl)propanoate
SMILESCOC(=O)CCC1CCCC(=O)C1
InChIInChI=1S/C10H16O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h8H,2-7H2,1H3
InChIKeyWXQCUJQZHHWZLU-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxocyclohexyl)propanoate?
The IUPAC name of methyl 3-(3-oxocyclohexyl)propanoate (CID 538977) is methyl 3-(3-oxocyclohexyl)propanoate.
What is the SMILES notation for methyl 3-(3-oxocyclohexyl)propanoate?
The canonical SMILES for methyl 3-(3-oxocyclohexyl)propanoate is COC(=O)CCC1CCCC(=O)C1.
What is the InChIKey of methyl 3-(3-oxocyclohexyl)propanoate?
The InChIKey is WXQCUJQZHHWZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h8H,2-7H2,1H3.
What are the key properties of methyl 3-(3-oxocyclohexyl)propanoate?
methyl 3-(3-oxocyclohexyl)propanoate has a molecular weight of 184.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxocyclohexyl)propanoate is sourced from PubChem (CID 538977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).