Methyl 7-oxohept-2-enoate

C8H12O3 — CID 642295

IUPACmethyl (E)-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCCC=O
InChIInChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyOUWHHXAZYTVBRX-GQCTYLIASA-N
MW156.18 g/mol
LogP0.60
Rot. Bonds6

About Methyl 7-oxohept-2-enoate

Methyl 7-oxohept-2-enoate (PubChem CID 642295) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (E)-7-oxohept-2-enoate.

Molecular Properties

Compound NameMethyl 7-oxohept-2-enoate
PubChem CID642295
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (E)-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCCC=O
InChIInChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyOUWHHXAZYTVBRX-GQCTYLIASA-N
XLogP0.60
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity149

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Allyl hexenoate
CID 11812127
Methyl 2-heptenoate
CID 5368087
Ethyl (Z)-2-heptenoate
CID 5358358
Acetic acid, 3-methyl-6-oxo-hex-2-enyl ester
CID 5363568
2-Heptenoic acid, 7-oxo-, ethyl ester, (2E)-
CID 6307612
(E)-Dimethyl hex-2-enedioate
CID 5372577
(2E,6E)-3,7-Dimethyl-8-oxoocta-2,6-dien-1-YL acetate
CID 10058953
ethyl (E)-6-oxohex-2-enoate
CID 11040929

Frequently Asked Questions

What is the IUPAC name of Methyl 7-oxohept-2-enoate?
The IUPAC name of Methyl 7-oxohept-2-enoate (CID 642295) is methyl (E)-7-oxohept-2-enoate.
What is the SMILES notation for Methyl 7-oxohept-2-enoate?
The canonical SMILES for Methyl 7-oxohept-2-enoate is COC(=O)/C=C/CCCC=O.
What is the InChIKey of Methyl 7-oxohept-2-enoate?
The InChIKey is OUWHHXAZYTVBRX-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+.
What are the key properties of Methyl 7-oxohept-2-enoate?
Methyl 7-oxohept-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-oxohept-2-enoate is sourced from PubChem (CID 642295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).