methyl 3-methyl-2-oxohept-3-enoate

C9H14O3 — CID 86165826

IUPACmethyl 3-methyl-2-oxohept-3-enoate
SMILESCCCC=C(C)C(=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-7(2)8(10)9(11)12-3/h6H,4-5H2,1-3H3
InChIKeyUYUCNHHMMZMCDA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-methyl-2-oxohept-3-enoate

methyl 3-methyl-2-oxohept-3-enoate (PubChem CID 86165826) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 3-methyl-2-oxohept-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxohept-3-enoate
PubChem CID86165826
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 3-methyl-2-oxohept-3-enoate
SMILESCCCC=C(C)C(=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-7(2)8(10)9(11)12-3/h6H,4-5H2,1-3H3
InChIKeyUYUCNHHMMZMCDA-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-methyl-2-oxohept-3-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxohept-3-enoate?
The IUPAC name of methyl 3-methyl-2-oxohept-3-enoate (CID 86165826) is methyl 3-methyl-2-oxohept-3-enoate.
What is the SMILES notation for methyl 3-methyl-2-oxohept-3-enoate?
The canonical SMILES for methyl 3-methyl-2-oxohept-3-enoate is CCCC=C(C)C(=O)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-oxohept-3-enoate?
The InChIKey is UYUCNHHMMZMCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-6-7(2)8(10)9(11)12-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-methyl-2-oxohept-3-enoate?
methyl 3-methyl-2-oxohept-3-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxohept-3-enoate is sourced from PubChem (CID 86165826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).