ethyl 2,6-dimethyl-3-oxoheptanoate

C11H20O3 — CID 121220972

IUPACethyl 2,6-dimethyl-3-oxoheptanoate
SMILESCCOC(=O)C(C)C(=O)CCC(C)C
InChIInChI=1S/C11H20O3/c1-5-14-11(13)9(4)10(12)7-6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyWZYCTISPTOQSEK-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds6

About ethyl 2,6-dimethyl-3-oxoheptanoate

ethyl 2,6-dimethyl-3-oxoheptanoate (PubChem CID 121220972) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-3-oxoheptanoate
PubChem CID121220972
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2,6-dimethyl-3-oxoheptanoate
SMILESCCOC(=O)C(C)C(=O)CCC(C)C
InChIInChI=1S/C11H20O3/c1-5-14-11(13)9(4)10(12)7-6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyWZYCTISPTOQSEK-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methyl-3-oxoheptanedioate
CID 121013534
diethyl 2-methylpropanedioate;zirconium
CID 174876844
2-ethoxy-6-methylheptan-3-one
CID 64539848
ethyl acetate;tris(2-methylpentane)
CID 173095703
6-amino-2-methyldecan-5-one
CID 116556613
ethyl 6-methyl-2,3-dioxoheptanoate
CID 71339564
ethyl pentanoate;5-methylhexan-2-one
CID 19772684
9-methyl-5-propan-2-yldecane-4,6-dione
CID 141004333
ethyl 2,3,6-trimethylhept-2-enoate
CID 104503390
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
2-methoxy-6-methylheptan-3-one
CID 79617250
1,1-dimethoxy-5-methylhexan-2-one
CID 79493204

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-3-oxoheptanoate?
The IUPAC name of ethyl 2,6-dimethyl-3-oxoheptanoate (CID 121220972) is ethyl 2,6-dimethyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 2,6-dimethyl-3-oxoheptanoate?
The canonical SMILES for ethyl 2,6-dimethyl-3-oxoheptanoate is CCOC(=O)C(C)C(=O)CCC(C)C.
What is the InChIKey of ethyl 2,6-dimethyl-3-oxoheptanoate?
The InChIKey is WZYCTISPTOQSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-14-11(13)9(4)10(12)7-6-8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2,6-dimethyl-3-oxoheptanoate?
ethyl 2,6-dimethyl-3-oxoheptanoate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-3-oxoheptanoate is sourced from PubChem (CID 121220972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).