(2-methyl-5-oxohept-6-enyl) prop-2-enoate

C11H16O3 — CID 23590321

IUPAC(2-methyl-5-oxohept-6-enyl) prop-2-enoate
SMILESC=CC(=O)CCC(C)COC(=O)C=C
InChIInChI=1S/C11H16O3/c1-4-10(12)7-6-9(3)8-14-11(13)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyCINSUKPDWVHJON-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.89
Rot. Bonds7

About (2-methyl-5-oxohept-6-enyl) prop-2-enoate

(2-methyl-5-oxohept-6-enyl) prop-2-enoate (PubChem CID 23590321) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2-methyl-5-oxohept-6-enyl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-5-oxohept-6-enyl) prop-2-enoate
PubChem CID23590321
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2-methyl-5-oxohept-6-enyl) prop-2-enoate
SMILESC=CC(=O)CCC(C)COC(=O)C=C
InChIInChI=1S/C11H16O3/c1-4-10(12)7-6-9(3)8-14-11(13)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyCINSUKPDWVHJON-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-5-oxohept-6-enyl) prop-2-enoate 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 4-methyl-2-methylidene-5-oxohexanoate
CID 10058210
Methyl 4-acetyl-2-methylidenehept-6-enoate
CID 54762676
5-Oxohept-6-enyl prop-2-enoate
CID 18737317
[5-Methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
CID 20757998
Prop-2-enyl 2-methylhept-6-enoate
CID 21313268
(4-Methyl-3-oxohexyl) prop-2-enoate
CID 22976567
Ethyl 2-ethenyl-5-oxohept-6-enoate
CID 23465723
(2,6-Dimethyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
CID 23590318
Hexyl 2-methylidenehex-5-enoate
CID 53724056
(4-Methyl-2-oxohexyl) prop-2-enoate
CID 58048891
(4-Ethyl-2-oxohexyl) prop-2-enoate
CID 58048895
(5-Methyl-2-oxohexyl) prop-2-enoate
CID 58048904

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxohept-6-enyl) prop-2-enoate?
The IUPAC name of (2-methyl-5-oxohept-6-enyl) prop-2-enoate (CID 23590321) is (2-methyl-5-oxohept-6-enyl) prop-2-enoate.
What is the SMILES notation for (2-methyl-5-oxohept-6-enyl) prop-2-enoate?
The canonical SMILES for (2-methyl-5-oxohept-6-enyl) prop-2-enoate is C=CC(=O)CCC(C)COC(=O)C=C.
What is the InChIKey of (2-methyl-5-oxohept-6-enyl) prop-2-enoate?
The InChIKey is CINSUKPDWVHJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-10(12)7-6-9(3)8-14-11(13)5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of (2-methyl-5-oxohept-6-enyl) prop-2-enoate?
(2-methyl-5-oxohept-6-enyl) prop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxohept-6-enyl) prop-2-enoate is sourced from PubChem (CID 23590321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).