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

C13H18O3 — CID 134986719

IUPACmethyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate
SMILESC=C/C=C/C[C@@H](CC(=O)C(=C)C)C(=O)OC
InChIInChI=1S/C13H18O3/c1-5-6-7-8-11(13(15)16-4)9-12(14)10(2)3/h5-7,11H,1-2,8-9H2,3-4H3/b7-6+/t11-/m0/s1
InChIKeyBMTMAXSRNRFCPQ-MLRMMBSGSA-N
MW222.28 g/mol
LogP2.44
Rot. Bonds7

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

methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate (PubChem CID 134986719) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate
PubChem CID134986719
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate
SMILESC=C/C=C/C[C@@H](CC(=O)C(=C)C)C(=O)OC
InChIInChI=1S/C13H18O3/c1-5-6-7-8-11(13(15)16-4)9-12(14)10(2)3/h5-7,11H,1-2,8-9H2,3-4H3/b7-6+/t11-/m0/s1
InChIKeyBMTMAXSRNRFCPQ-MLRMMBSGSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.44
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'}

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Related Compounds

methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
CID 10968731
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
Aspereusin E
CID 139590896
methyl 8-[(1S,5Z)-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
CID 163187525
methyl (Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990590
(2-Oxocyclohex-3-enyl)acetic acid, methyl ester
CID 549432
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
CID 12499744
CID 12499744
methyl (1S)-5-oxocyclohex-3-ene-1-carboxylate
CID 124629852
methyl (2S,4E)-2-(2-oxobut-3-enyl)hepta-4,6-dienoate
CID 134924120
methyl (2S,4E)-5-methyl-2-(2-oxobut-3-enyl)hepta-4,6-dienoate
CID 134924253
methyl (2S,4E)-5-methyl-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate
CID 134986759

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate?
The IUPAC name of methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate (CID 134986719) is methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate.
What is the SMILES notation for methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate?
The canonical SMILES for methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate is C=C/C=C/C[C@@H](CC(=O)C(=C)C)C(=O)OC.
What is the InChIKey of methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate?
The InChIKey is BMTMAXSRNRFCPQ-MLRMMBSGSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-6-7-8-11(13(15)16-4)9-12(14)10(2)3/h5-7,11H,1-2,8-9H2,3-4H3/b7-6+/t11-/m0/s1.
What are the key properties of methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate?
methyl (2S,4E)-2-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate has a molecular weight of 222.28 g/mol, XLogP of 2.44, 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-(3-methyl-2-oxobut-3-enyl)hepta-4,6-dienoate is sourced from PubChem (CID 134986719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).