ethyl 4-methyl-3,5-dioxoheptanoate

C10H16O4 — CID 169440232

IUPACethyl 4-methyl-3,5-dioxoheptanoate
SMILESCCOC(=O)CC(=O)C(C)C(=O)CC
InChIInChI=1S/C10H16O4/c1-4-8(11)7(3)9(12)6-10(13)14-5-2/h7H,4-6H2,1-3H3
InChIKeyQWDTXHYHAOWAJY-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.12
Rot. Bonds6

About ethyl 4-methyl-3,5-dioxoheptanoate

ethyl 4-methyl-3,5-dioxoheptanoate (PubChem CID 169440232) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 4-methyl-3,5-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 4-methyl-3,5-dioxoheptanoate
PubChem CID169440232
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 4-methyl-3,5-dioxoheptanoate
SMILESCCOC(=O)CC(=O)C(C)C(=O)CC
InChIInChI=1S/C10H16O4/c1-4-8(11)7(3)9(12)6-10(13)14-5-2/h7H,4-6H2,1-3H3
InChIKeyQWDTXHYHAOWAJY-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.12
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 (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
CID 118525431
CID 118525431
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
CID 11550442
1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate
CID 101372700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3,5-dioxoheptanoate?
The IUPAC name of ethyl 4-methyl-3,5-dioxoheptanoate (CID 169440232) is ethyl 4-methyl-3,5-dioxoheptanoate.
What is the SMILES notation for ethyl 4-methyl-3,5-dioxoheptanoate?
The canonical SMILES for ethyl 4-methyl-3,5-dioxoheptanoate is CCOC(=O)CC(=O)C(C)C(=O)CC.
What is the InChIKey of ethyl 4-methyl-3,5-dioxoheptanoate?
The InChIKey is QWDTXHYHAOWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-8(11)7(3)9(12)6-10(13)14-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 4-methyl-3,5-dioxoheptanoate?
ethyl 4-methyl-3,5-dioxoheptanoate has a molecular weight of 200.23 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3,5-dioxoheptanoate is sourced from PubChem (CID 169440232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).