methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate

C12H22O4 — CID 116728082

IUPACmethyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
SMILESCCC(C(=O)OC)C(=O)C(OC)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-7-8(11(14)16-6)9(13)10(15-5)12(2,3)4/h8,10H,7H2,1-6H3
InChIKeyRYQQVROVAAVWPN-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.82
Rot. Bonds5

About methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate

methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate (PubChem CID 116728082) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
PubChem CID116728082
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
SMILESCCC(C(=O)OC)C(=O)C(OC)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-7-8(11(14)16-6)9(13)10(15-5)12(2,3)4/h8,10H,7H2,1-6H3
InChIKeyRYQQVROVAAVWPN-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
6-ethyl-3-methoxy-2,2-dimethyloctan-4-one
CID 116709581
methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
CID 116774833
2-methoxy-3,3-dimethylbutanamide
CID 87392254
2-methoxy-3,3-dimethylbutanehydrazide
CID 130965061
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
methyl 4-ethoxy-2-ethyl-3-oxoheptanoate
CID 116728005
2-methoxycarbonylbutanoyl(methylidene)oxidanium
CID 140666434
methyl 2-silylbutanoate
CID 174805276
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl 2-(3,3-dimethylbutan-2-ylamino)butanoate
CID 104827622
methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate
CID 114998881

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate?
The IUPAC name of methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate (CID 116728082) is methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate.
What is the SMILES notation for methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate?
The canonical SMILES for methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate is CCC(C(=O)OC)C(=O)C(OC)C(C)(C)C.
What is the InChIKey of methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate?
The InChIKey is RYQQVROVAAVWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-8(11(14)16-6)9(13)10(15-5)12(2,3)4/h8,10H,7H2,1-6H3.
What are the key properties of methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate?
methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate has a molecular weight of 230.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 116728082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).