methyl 3-[(1R)-2-oxocyclohexyl]propanoate

C10H16O3 — CID 853829

IUPACmethyl 3-[(1R)-2-oxocyclohexyl]propanoate
SMILESCOC(=O)CC[C@H]1CCCCC1=O
InChIInChI=1S/C10H16O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyNYUXNQYPEPSSAT-MRVPVSSYSA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-[(1R)-2-oxocyclohexyl]propanoate

methyl 3-[(1R)-2-oxocyclohexyl]propanoate (PubChem CID 853829) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 3-[(1R)-2-oxocyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-2-oxocyclohexyl]propanoate
PubChem CID853829
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 3-[(1R)-2-oxocyclohexyl]propanoate
SMILESCOC(=O)CC[C@H]1CCCCC1=O
InChIInChI=1S/C10H16O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyNYUXNQYPEPSSAT-MRVPVSSYSA-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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Related Compounds

Hedione
CID 102861
Methyl cyclohexanecarboxylate
CID 20748
Ethyl cyclohexane propionate
CID 61466
Ethyl cyclohexylacetate
CID 21595
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Cmldbu00002581
CID 358296
Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Methyl 4-oxocyclohexanecarboxylate
CID 226643
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Cyclohexaneacetic acid, methyl ester
CID 139743
Methyl 4-methyloctanoate
CID 519186
Ethyl 2-oxocyclohexylacetate
CID 91229

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-2-oxocyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1R)-2-oxocyclohexyl]propanoate (CID 853829) is methyl 3-[(1R)-2-oxocyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1R)-2-oxocyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1R)-2-oxocyclohexyl]propanoate is COC(=O)CC[C@H]1CCCCC1=O.
What is the InChIKey of methyl 3-[(1R)-2-oxocyclohexyl]propanoate?
The InChIKey is NYUXNQYPEPSSAT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of methyl 3-[(1R)-2-oxocyclohexyl]propanoate?
methyl 3-[(1R)-2-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-[(1R)-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 853829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).