methyl 2-but-3-enyl-3-oxohept-6-enoate

C12H18O3 — CID 11424355

IUPACmethyl 2-but-3-enyl-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(CCC=C)C(=O)OC
InChIInChI=1S/C12H18O3/c1-4-6-8-10(12(14)15-3)11(13)9-7-5-2/h4-5,10H,1-2,6-9H2,3H3
InChIKeyQGQADSSKYDCNJT-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds8

About methyl 2-but-3-enyl-3-oxohept-6-enoate

methyl 2-but-3-enyl-3-oxohept-6-enoate (PubChem CID 11424355) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-but-3-enyl-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 2-but-3-enyl-3-oxohept-6-enoate
PubChem CID11424355
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-but-3-enyl-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(CCC=C)C(=O)OC
InChIInChI=1S/C12H18O3/c1-4-6-8-10(12(14)15-3)11(13)9-7-5-2/h4-5,10H,1-2,6-9H2,3H3
InChIKeyQGQADSSKYDCNJT-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 58289580
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methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
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CID 102329939
CID 102329939
dimethyl 2-octa-1,7-dien-3-ylpropanedioate
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[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate
CID 129412101
methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate
CID 10978178
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
(4S)-4-amino-3-hydroxyoct-7-en-2-one
CID 148867411
methyl 2-cyanohept-6-enoate
CID 15363749
methyl 2-(dimethylamino)non-8-enoate
CID 58307946

Frequently Asked Questions

What is the IUPAC name of methyl 2-but-3-enyl-3-oxohept-6-enoate?
The IUPAC name of methyl 2-but-3-enyl-3-oxohept-6-enoate (CID 11424355) is methyl 2-but-3-enyl-3-oxohept-6-enoate.
What is the SMILES notation for methyl 2-but-3-enyl-3-oxohept-6-enoate?
The canonical SMILES for methyl 2-but-3-enyl-3-oxohept-6-enoate is C=CCCC(=O)C(CCC=C)C(=O)OC.
What is the InChIKey of methyl 2-but-3-enyl-3-oxohept-6-enoate?
The InChIKey is QGQADSSKYDCNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-6-8-10(12(14)15-3)11(13)9-7-5-2/h4-5,10H,1-2,6-9H2,3H3.
What are the key properties of methyl 2-but-3-enyl-3-oxohept-6-enoate?
methyl 2-but-3-enyl-3-oxohept-6-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-3-enyl-3-oxohept-6-enoate is sourced from PubChem (CID 11424355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).