ethyl 4-methyl-3-oxoheptanoate

C10H18O3 — CID 14400116

IUPACethyl 4-methyl-3-oxoheptanoate
SMILESCCCC(C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-6-8(3)9(11)7-10(12)13-5-2/h8H,4-7H2,1-3H3
InChIKeyAWVLEEPOJNLLNE-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds6

About ethyl 4-methyl-3-oxoheptanoate

ethyl 4-methyl-3-oxoheptanoate (PubChem CID 14400116) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxoheptanoate
PubChem CID14400116
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 4-methyl-3-oxoheptanoate
SMILESCCCC(C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-6-8(3)9(11)7-10(12)13-5-2/h8H,4-7H2,1-3H3
InChIKeyAWVLEEPOJNLLNE-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxoheptanoate?
The IUPAC name of ethyl 4-methyl-3-oxoheptanoate (CID 14400116) is ethyl 4-methyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 4-methyl-3-oxoheptanoate?
The canonical SMILES for ethyl 4-methyl-3-oxoheptanoate is CCCC(C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-methyl-3-oxoheptanoate?
The InChIKey is AWVLEEPOJNLLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-8(3)9(11)7-10(12)13-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 4-methyl-3-oxoheptanoate?
ethyl 4-methyl-3-oxoheptanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxoheptanoate is sourced from PubChem (CID 14400116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).