ethyl 2,2-dimethyl-3-oxooctanoate

C12H22O3 — CID 175381300

IUPACethyl 2,2-dimethyl-3-oxooctanoate
SMILESCCCCCC(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9-10(13)12(3,4)11(14)15-6-2/h5-9H2,1-4H3
InChIKeyNEXFMEVOVAZGOG-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2,2-dimethyl-3-oxooctanoate

ethyl 2,2-dimethyl-3-oxooctanoate (PubChem CID 175381300) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxooctanoate
PubChem CID175381300
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2,2-dimethyl-3-oxooctanoate
SMILESCCCCCC(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9-10(13)12(3,4)11(14)15-6-2/h5-9H2,1-4H3
InChIKeyNEXFMEVOVAZGOG-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2,2-dimethyl-3-oxononanoate
CID 13005781
diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
CID 134229385
6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
CID 11009344
2,2-dimethyl-3-oxoundecanamide
CID 139713201
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
2-amino-2-methyloctadecan-3-one
CID 175961283
2-amino-2-methylpentadecan-3-one
CID 116560229
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
CID 11024268
sodium 2,2-dimethyl-3-oxotetradecanoate
CID 139662035
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
3-amino-3-methylnonan-4-one
CID 116590428
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxooctanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxooctanoate (CID 175381300) is ethyl 2,2-dimethyl-3-oxooctanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxooctanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxooctanoate is CCCCCC(=O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxooctanoate?
The InChIKey is NEXFMEVOVAZGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-9-10(13)12(3,4)11(14)15-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-3-oxooctanoate?
ethyl 2,2-dimethyl-3-oxooctanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxooctanoate is sourced from PubChem (CID 175381300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).