methyl (E)-7-oxohept-5-enoate

C8H12O3 — CID 10920751

IUPACmethyl (E)-7-oxohept-5-enoate
SMILESCOC(=O)CCC/C=C/C=O
InChIInChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7-9/h3,5,7H,2,4,6H2,1H3/b5-3+
InChIKeyVAABLYJJNBCIAU-HWKANZROSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds5

About methyl (E)-7-oxohept-5-enoate

methyl (E)-7-oxohept-5-enoate (PubChem CID 10920751) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (E)-7-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-oxohept-5-enoate
PubChem CID10920751
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (E)-7-oxohept-5-enoate
SMILESCOC(=O)CCC/C=C/C=O
InChIInChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7-9/h3,5,7H,2,4,6H2,1H3/b5-3+
InChIKeyVAABLYJJNBCIAU-HWKANZROSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': '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

methyl (E)-10-oxodec-8-enoate
CID 5362752
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 7-chlorohept-5-enoate
CID 54573393
methyl (Z)-undec-5-enoate
CID 11469683
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
CID 14965794
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-oxohept-5-enoate?
The IUPAC name of methyl (E)-7-oxohept-5-enoate (CID 10920751) is methyl (E)-7-oxohept-5-enoate.
What is the SMILES notation for methyl (E)-7-oxohept-5-enoate?
The canonical SMILES for methyl (E)-7-oxohept-5-enoate is COC(=O)CCC/C=C/C=O.
What is the InChIKey of methyl (E)-7-oxohept-5-enoate?
The InChIKey is VAABLYJJNBCIAU-HWKANZROSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7-9/h3,5,7H,2,4,6H2,1H3/b5-3+.
What are the key properties of methyl (E)-7-oxohept-5-enoate?
methyl (E)-7-oxohept-5-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-oxohept-5-enoate is sourced from PubChem (CID 10920751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).