2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane

C15H36O4 — CID 159489060

IUPAC2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)OC)C(=O)O
InChIInChI=1S/C11H20O4.4CH4/c1-6-11(4,8(12)13)7-10(2,3)9(14)15-5;;;;/h6-7H2,1-5H3,(H,12,13);4*1H4
InChIKeyLXYKKZZSTYBCMM-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.62
Rot. Bonds5

About 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane

2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane (PubChem CID 159489060) has the molecular formula C15H36O4 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane.

Molecular Properties

Compound Name2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
PubChem CID159489060
Molecular FormulaC15H36O4
Molecular Weight280.45 g/mol
Exact Mass280.26
IUPAC Name2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)OC)C(=O)O
InChIInChI=1S/C11H20O4.4CH4/c1-6-11(4,8(12)13)7-10(2,3)9(14)15-5;;;;/h6-7H2,1-5H3,(H,12,13);4*1H4
InChIKeyLXYKKZZSTYBCMM-UHFFFAOYSA-N
XLogP4.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methane;methyl 2,2-dimethylbutanoate
CID 161256043
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-triacontamethylnonapentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosacarboxylic acid
CID 177116159
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontacarboxylic acid
CID 140793312
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
CID 118067410
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
methane;1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 159055104
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid
CID 54366588

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane?
The IUPAC name of 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane (CID 159489060) is 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane.
What is the SMILES notation for 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane?
The canonical SMILES for 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane is C.C.C.C.CCC(C)(CC(C)(C)C(=O)OC)C(=O)O.
What is the InChIKey of 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane?
The InChIKey is LXYKKZZSTYBCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.4CH4/c1-6-11(4,8(12)13)7-10(2,3)9(14)15-5;;;;/h6-7H2,1-5H3,(H,12,13);4*1H4.
What are the key properties of 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane?
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane has a molecular weight of 280.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane is sourced from PubChem (CID 159489060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).