ethyl 6-methyl-2,3-dioxoheptanoate

C10H16O4 — CID 71339564

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

About ethyl 6-methyl-2,3-dioxoheptanoate

ethyl 6-methyl-2,3-dioxoheptanoate (PubChem CID 71339564) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 6-methyl-2,3-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 6-methyl-2,3-dioxoheptanoate
PubChem CID71339564
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 6-methyl-2,3-dioxoheptanoate
SMILESCCOC(=O)C(=O)C(=O)CCC(C)C
InChIInChI=1S/C10H16O4/c1-4-14-10(13)9(12)8(11)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeySWSMTLXPKZNAQM-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 6-methyl-2,3-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 2,3,6-trimethylhept-2-enoate
CID 104503390
propan-2-yl 5-methyl-2-oxohexanoate
CID 18370667
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl 7-bromo-2,3,5-trioxoheptanoate
CID 54432385
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
CID 159370772
CID 159370772
ethyl 17-methyloctadecanoate
CID 122524767
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 2-[methyl(2-methylpropyl)amino]-2-oxoacetate
CID 60895382
ethyl acetate;tris(2-methylpentane)
CID 173095703

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2,3-dioxoheptanoate?
The IUPAC name of ethyl 6-methyl-2,3-dioxoheptanoate (CID 71339564) is ethyl 6-methyl-2,3-dioxoheptanoate.
What is the SMILES notation for ethyl 6-methyl-2,3-dioxoheptanoate?
The canonical SMILES for ethyl 6-methyl-2,3-dioxoheptanoate is CCOC(=O)C(=O)C(=O)CCC(C)C.
What is the InChIKey of ethyl 6-methyl-2,3-dioxoheptanoate?
The InChIKey is SWSMTLXPKZNAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(13)9(12)8(11)6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 6-methyl-2,3-dioxoheptanoate?
ethyl 6-methyl-2,3-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-2,3-dioxoheptanoate is sourced from PubChem (CID 71339564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).