1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate

C12H22O3 — CID 144582731

IUPAC1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC(C)C=O
InChIInChI=1S/C12H22O3/c1-6-12(5,7-9(2)3)11(14)15-10(4)8-13/h8-10H,6-7H2,1-5H3
InChIKeyCQVCSGKRNATAHJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds6

About 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate

1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate (PubChem CID 144582731) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate
PubChem CID144582731
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC(C)C=O
InChIInChI=1S/C12H22O3/c1-6-12(5,7-9(2)3)11(14)15-10(4)8-13/h8-10H,6-7H2,1-5H3
InChIKeyCQVCSGKRNATAHJ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate
CID 163983803
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-ethyl-2,4-dimethylpentanoate
CID 134286060
[4-(aminomethyl)-4-ethyl-2-methylhexan-2-yl] 2-ethyl-2,4-dimethylpentanoate
CID 123349001
(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate
CID 134460944
ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
CID 142590813
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
1-oxopropan-2-yl N-ethylcarbamate
CID 144603296
prop-2-enyl 2,4-dimethyl-2-propylpentanoate
CID 166811220
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate (CID 144582731) is 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate is CCC(C)(CC(C)C)C(=O)OC(C)C=O.
What is the InChIKey of 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is CQVCSGKRNATAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-12(5,7-9(2)3)11(14)15-10(4)8-13/h8-10H,6-7H2,1-5H3.
What are the key properties of 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate?
1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 144582731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).