(4-methyl-3-oxohexyl) 2-methylbutanoate

C12H22O3 — CID 58175067

IUPAC(4-methyl-3-oxohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)CCOC(=O)C(C)CC
InChIInChI=1S/C12H22O3/c1-5-9(3)11(13)7-8-15-12(14)10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyRSUCPAITVWLRGQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds7

About (4-methyl-3-oxohexyl) 2-methylbutanoate

(4-methyl-3-oxohexyl) 2-methylbutanoate (PubChem CID 58175067) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4-methyl-3-oxohexyl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-methyl-3-oxohexyl) 2-methylbutanoate
PubChem CID58175067
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4-methyl-3-oxohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)CCOC(=O)C(C)CC
InChIInChI=1S/C12H22O3/c1-5-9(3)11(13)7-8-15-12(14)10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyRSUCPAITVWLRGQ-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
propyl (2R)-2-methylbutanoate
CID 86306230
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
3-methylpentyl 2-methylbutanoate
CID 3019319
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
ethane;ethyl 2-methylbutanoate
CID 144747106
[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-methyl-3-oxopropyl] 2-methylbutanoate
CID 131967149
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
5-methyl-4-oxoheptanoic acid
CID 21365481

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxohexyl) 2-methylbutanoate?
The IUPAC name of (4-methyl-3-oxohexyl) 2-methylbutanoate (CID 58175067) is (4-methyl-3-oxohexyl) 2-methylbutanoate.
What is the SMILES notation for (4-methyl-3-oxohexyl) 2-methylbutanoate?
The canonical SMILES for (4-methyl-3-oxohexyl) 2-methylbutanoate is CCC(C)C(=O)CCOC(=O)C(C)CC.
What is the InChIKey of (4-methyl-3-oxohexyl) 2-methylbutanoate?
The InChIKey is RSUCPAITVWLRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-9(3)11(13)7-8-15-12(14)10(4)6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of (4-methyl-3-oxohexyl) 2-methylbutanoate?
(4-methyl-3-oxohexyl) 2-methylbutanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxohexyl) 2-methylbutanoate is sourced from PubChem (CID 58175067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).