methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate

C12H16O3 — CID 134924120

IUPACmethyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate
SMILESC=C/C=C/C[C@@H](CC(=O)C=C)C(=O)OC
InChIInChI=1S/C12H16O3/c1-4-6-7-8-10(12(14)15-3)9-11(13)5-2/h4-7,10H,1-2,8-9H2,3H3/b7-6+/t10-/m0/s1
InChIKeyTYGLODCQPMGIHO-FGEFZZPRSA-N
MW208.26 g/mol
LogP2.05
Rot. Bonds7

About methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate

methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate (PubChem CID 134924120) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate
PubChem CID134924120
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate
SMILESC=C/C=C/C[C@@H](CC(=O)C=C)C(=O)OC
InChIInChI=1S/C12H16O3/c1-4-6-7-8-10(12(14)15-3)9-11(13)5-2/h4-7,10H,1-2,8-9H2,3H3/b7-6+/t10-/m0/s1
InChIKeyTYGLODCQPMGIHO-FGEFZZPRSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate 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

15-deoxy-Delta(12,14)-prostaglandin J2(1-)
CID 91666412
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
15-deoxy-Delta(12,14)-prostaglandin J3(1-)
CID 132282539
Aspereusin E
CID 139590896
methyl (Z)-7-[(1S,5E)-5-[(Z)-oct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990565
methyl (Z)-7-[(1S,5E)-4-oxo-5-propylidenecyclopent-2-en-1-yl]hept-5-enoate
CID 117990567
methyl (Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990590
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
2-Keto-phenylbutyric acid
CID 70044181
Methyl 2-(2-oxocyclopent-3-en-1-yl)acetate
CID 85886740
(2-Oxocyclohex-3-enyl)acetic acid, methyl ester
CID 549432

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate?
The IUPAC name of methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate (CID 134924120) is methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate.
What is the SMILES notation for methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate?
The canonical SMILES for methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate is C=C/C=C/C[C@@H](CC(=O)C=C)C(=O)OC.
What is the InChIKey of methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate?
The InChIKey is TYGLODCQPMGIHO-FGEFZZPRSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-6-7-8-10(12(14)15-3)9-11(13)5-2/h4-7,10H,1-2,8-9H2,3H3/b7-6+/t10-/m0/s1.
What are the key properties of methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate?
methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate has a molecular weight of 208.26 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate is sourced from PubChem (CID 134924120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).