methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate

C12H22O4 — CID 116774830

IUPACmethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
SMILESCCC(C)(OC)C(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H22O4/c1-7-12(4,16-6)10(13)9(8(2)3)11(14)15-5/h8-9H,7H2,1-6H3
InChIKeyNMKJPBRCECDMFR-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.82
Rot. Bonds6

About methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate

methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate (PubChem CID 116774830) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
PubChem CID116774830
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
SMILESCCC(C)(OC)C(=O)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H22O4/c1-7-12(4,16-6)10(13)9(8(2)3)11(14)15-5/h8-9H,7H2,1-6H3
InChIKeyNMKJPBRCECDMFR-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774835
methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
CID 116774833
methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
CID 72737807
ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate
CID 116774871
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 65132475
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
N-[2-(aminomethyl)-2-ethylbutyl]-2-methoxy-2-methylbutanamide
CID 114164008
methyl (2S)-2-[(2-amino-2-methylbutanoyl)amino]propanoate
CID 79797109
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
N-(2-amino-3-ethylpentyl)-2-methoxy-2-methylbutanamide
CID 106285954
6-ethyl-3-methoxy-3-methyloctan-4-one
CID 116746584

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
The IUPAC name of methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate (CID 116774830) is methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate.
What is the SMILES notation for methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
The canonical SMILES for methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate is CCC(C)(OC)C(=O)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
The InChIKey is NMKJPBRCECDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-12(4,16-6)10(13)9(8(2)3)11(14)15-5/h8-9H,7H2,1-6H3.
What are the key properties of methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate?
methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate has a molecular weight of 230.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate is sourced from PubChem (CID 116774830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).