methyl (E)-6-oxohept-2-enoate

C8H12O3 — CID 11298094

IUPACmethyl (E)-6-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCC(C)=O
InChIInChI=1S/C8H12O3/c1-7(9)5-3-4-6-8(10)11-2/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyPXPNWJGBSDMRQK-GQCTYLIASA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About methyl (E)-6-oxohept-2-enoate

methyl (E)-6-oxohept-2-enoate (PubChem CID 11298094) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (E)-6-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-oxohept-2-enoate
PubChem CID11298094
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (E)-6-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCC(C)=O
InChIInChI=1S/C8H12O3/c1-7(9)5-3-4-6-8(10)11-2/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyPXPNWJGBSDMRQK-GQCTYLIASA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
Methyl 2-hexenoate
CID 61310
Methyl 2-hexenoate, (2E)-
CID 5364409
2-Octenoic acid, methyl ester
CID 61313
Ethyl hex-2-enoate
CID 519129
2-Octenoic acid, methyl ester, (2Z)-
CID 11040937
Ethyl (3Z)-hexenoate
CID 12349896
2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
Methyl (Z)-2-nonenoate
CID 5357388

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-oxohept-2-enoate?
The IUPAC name of methyl (E)-6-oxohept-2-enoate (CID 11298094) is methyl (E)-6-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-6-oxohept-2-enoate?
The canonical SMILES for methyl (E)-6-oxohept-2-enoate is COC(=O)/C=C/CCC(C)=O.
What is the InChIKey of methyl (E)-6-oxohept-2-enoate?
The InChIKey is PXPNWJGBSDMRQK-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O3/c1-7(9)5-3-4-6-8(10)11-2/h4,6H,3,5H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-6-oxohept-2-enoate?
methyl (E)-6-oxohept-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-oxohept-2-enoate is sourced from PubChem (CID 11298094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).