ethyl 6-methyl-3,5-dioxoheptanoate

C10H16O4 — CID 162481991

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

About ethyl 6-methyl-3,5-dioxoheptanoate

ethyl 6-methyl-3,5-dioxoheptanoate (PubChem CID 162481991) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 6-methyl-3,5-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 6-methyl-3,5-dioxoheptanoate
PubChem CID162481991
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 6-methyl-3,5-dioxoheptanoate
SMILESCCOC(=O)CC(=O)CC(=O)C(C)C
InChIInChI=1S/C10H16O4/c1-4-14-10(13)6-8(11)5-9(12)7(2)3/h7H,4-6H2,1-3H3
InChIKeyGHNLHLMQGSOMPX-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'}

Analyze ethyl 6-methyl-3,5-dioxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6,6-difluoro-3,5-dioxohexanoate
CID 141484387
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
ethyl 5-methoxy-3-oxohexanoate
CID 58193892
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
CID 11550442
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
diethyl 3,16-dioxooctadecanedioate
CID 23533061
ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
CID 157281866

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3,5-dioxoheptanoate?
The IUPAC name of ethyl 6-methyl-3,5-dioxoheptanoate (CID 162481991) is ethyl 6-methyl-3,5-dioxoheptanoate.
What is the SMILES notation for ethyl 6-methyl-3,5-dioxoheptanoate?
The canonical SMILES for ethyl 6-methyl-3,5-dioxoheptanoate is CCOC(=O)CC(=O)CC(=O)C(C)C.
What is the InChIKey of ethyl 6-methyl-3,5-dioxoheptanoate?
The InChIKey is GHNLHLMQGSOMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(13)6-8(11)5-9(12)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 6-methyl-3,5-dioxoheptanoate?
ethyl 6-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 6-methyl-3,5-dioxoheptanoate is sourced from PubChem (CID 162481991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).