ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate

C14H22O3 — CID 101175007

IUPACethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate
SMILESCCOC(=O)CC1CC2(CCCCC2)CC1=O
InChIInChI=1S/C14H22O3/c1-2-17-13(16)8-11-9-14(10-12(11)15)6-4-3-5-7-14/h11H,2-10H2,1H3
InChIKeyPJGFCXJDINLCKF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.87
Rot. Bonds3

About ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate

ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate (PubChem CID 101175007) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate
PubChem CID101175007
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate
SMILESCCOC(=O)CC1CC2(CCCCC2)CC1=O
InChIInChI=1S/C14H22O3/c1-2-17-13(16)8-11-9-14(10-12(11)15)6-4-3-5-7-14/h11H,2-10H2,1H3
InChIKeyPJGFCXJDINLCKF-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-oxocyclohexylacetate
CID 91229
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-cyclohexyl-, (E)-
CID 21789892
Ethyl 3,3,5-trimethylcyclohexaneacetate
CID 122545
Butyl 2-(2-oxocyclopentyl)acetate
CID 11264079
Ethyl 4-(3-oxocyclohexyl)butanoate
CID 13901620
Ethyl 3-methyl-4-oxooctanoate
CID 546068
Nonanoic acid, 3-methyl-4-oxo-, ethyl ester
CID 11435845
Methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
CID 86010603
Ethoxycarbonylmethylbicyclo[2.2.1]heptane
CID 92002038
Ethyl 5,5,7-trimethyl-6-oxooctanoate
CID 101191403
methyl 2-[(3aR,7aS)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl]acetate
CID 134999705
Methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate
CID 135071051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate?
The IUPAC name of ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate (CID 101175007) is ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate is CCOC(=O)CC1CC2(CCCCC2)CC1=O.
What is the InChIKey of ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate?
The InChIKey is PJGFCXJDINLCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-17-13(16)8-11-9-14(10-12(11)15)6-4-3-5-7-14/h11H,2-10H2,1H3.
What are the key properties of ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate?
ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate has a molecular weight of 238.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate is sourced from PubChem (CID 101175007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).