methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate

C11H20O3 — CID 56978723

IUPACmethyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
SMILESCOC(=O)C(CCC(C)C=O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)10(11(13)14-4)6-5-9(3)7-12/h7-10H,5-6H2,1-4H3
InChIKeyMWCNJWAHHMFNCW-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds6

About methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate

methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate (PubChem CID 56978723) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
PubChem CID56978723
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
SMILESCOC(=O)C(CCC(C)C=O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)10(11(13)14-4)6-5-9(3)7-12/h7-10H,5-6H2,1-4H3
InChIKeyMWCNJWAHHMFNCW-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.05
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

methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl 6-methyl-7-oxoheptanoate
CID 19897350
methyl 2-propan-2-yltetradecanoate
CID 118450856
16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
CID 175111700
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
(3S)-3-methoxycarbonyl-4-methylpentanoate
CID 7021601
(3R)-3-methoxycarbonyl-4-methylpentanoate
CID 7021600
2-methyl-6-oxoheptanal
CID 14561323
5-methyl-2-propan-2-ylhexaneperoxoic acid
CID 175397623
methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
CID 23399208
(2S)-6-hydroxy-2-methylhexanal
CID 129362666

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate?
The IUPAC name of methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate (CID 56978723) is methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate.
What is the SMILES notation for methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate?
The canonical SMILES for methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate is COC(=O)C(CCC(C)C=O)C(C)C.
What is the InChIKey of methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate?
The InChIKey is MWCNJWAHHMFNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)10(11(13)14-4)6-5-9(3)7-12/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate?
methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate is sourced from PubChem (CID 56978723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).