1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate

C10H14O6 — CID 101372700

IUPAC1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate
SMILESCCOC(=O)C(=O)C(C)C(=O)CC(=O)OC
InChIInChI=1S/C10H14O6/c1-4-16-10(14)9(13)6(2)7(11)5-8(12)15-3/h6H,4-5H2,1-3H3
InChIKeyUTRGSWMWSQWCKO-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.11
Rot. Bonds6

About 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate

1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate (PubChem CID 101372700) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate
PubChem CID101372700
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate
SMILESCCOC(=O)C(=O)C(C)C(=O)CC(=O)OC
InChIInChI=1S/C10H14O6/c1-4-16-10(14)9(13)6(2)7(11)5-8(12)15-3/h6H,4-5H2,1-3H3
InChIKeyUTRGSWMWSQWCKO-UHFFFAOYSA-N
XLogP-0.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028
ethyl 4-cyclopropyl-3-methyl-2,4-dioxobutanoate
CID 64919879
diethyl 2-methoxy-3-oxobutanedioate
CID 3029623
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
CID 69196430
CID 69196430
ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate (CID 101372700) is 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate is CCOC(=O)C(=O)C(C)C(=O)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate?
The InChIKey is UTRGSWMWSQWCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-16-10(14)9(13)6(2)7(11)5-8(12)15-3/h6H,4-5H2,1-3H3.
What are the key properties of 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate?
1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate has a molecular weight of 230.22 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate is sourced from PubChem (CID 101372700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).