ethyl 3-methyl-4-oxononanoate

C12H22O3 — CID 11435845

IUPACethyl 3-methyl-4-oxononanoate
SMILESCCCCCC(=O)C(C)CC(=O)OCC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-11(13)10(3)9-12(14)15-5-2/h10H,4-9H2,1-3H3
InChIKeySMJQOCFRGMBQGT-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds8

About ethyl 3-methyl-4-oxononanoate

ethyl 3-methyl-4-oxononanoate (PubChem CID 11435845) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxononanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxononanoate
PubChem CID11435845
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 3-methyl-4-oxononanoate
SMILESCCCCCC(=O)C(C)CC(=O)OCC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-11(13)10(3)9-12(14)15-5-2/h10H,4-9H2,1-3H3
InChIKeySMJQOCFRGMBQGT-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Ethyl cyclohexane propionate
CID 61466
Ethyl cyclohexylacetate
CID 21595
2-Methylbutyl octanoate
CID 530406
2-Methylbutyl decanoate
CID 3017826
5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
alpha-Hexyl-gamma-butyrolactone
CID 86736
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
Ethyl 2-acetyloctanoate
CID 121790
2-Ethylhexyl stearate
CID 13132266
6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxononanoate?
The IUPAC name of ethyl 3-methyl-4-oxononanoate (CID 11435845) is ethyl 3-methyl-4-oxononanoate.
What is the SMILES notation for ethyl 3-methyl-4-oxononanoate?
The canonical SMILES for ethyl 3-methyl-4-oxononanoate is CCCCCC(=O)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-methyl-4-oxononanoate?
The InChIKey is SMJQOCFRGMBQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-6-7-8-11(13)10(3)9-12(14)15-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-oxononanoate?
ethyl 3-methyl-4-oxononanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxononanoate is sourced from PubChem (CID 11435845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).