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

C7H10O3 — CID 11804854

IUPACmethyl (E)-6-oxohex-2-enoate
SMILESCOC(=O)/C=C/CCC=O
InChIInChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6-8/h3,5-6H,2,4H2,1H3/b5-3+
InChIKeyVIPCJSCBXJTMQM-HWKANZROSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds4

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

methyl (E)-6-oxohex-2-enoate (PubChem CID 11804854) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl (E)-6-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-oxohex-2-enoate
PubChem CID11804854
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl (E)-6-oxohex-2-enoate
SMILESCOC(=O)/C=C/CCC=O
InChIInChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6-8/h3,5-6H,2,4H2,1H3/b5-3+
InChIKeyVIPCJSCBXJTMQM-HWKANZROSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
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 (Z)-5-iodopent-2-enoate
CID 101257877
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl hex-2-enoate;zinc
CID 173338317
methyl (E)-hept-2-enoate
CID 5368087
methyl 6-oxohept-2-enoate
CID 71404113
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (Z)-5-(dimethylamino)pent-2-enoate
CID 117272420
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
CID 142476100
CID 142476100
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-oxohex-2-enoate?
The IUPAC name of methyl (E)-6-oxohex-2-enoate (CID 11804854) is methyl (E)-6-oxohex-2-enoate.
What is the SMILES notation for methyl (E)-6-oxohex-2-enoate?
The canonical SMILES for methyl (E)-6-oxohex-2-enoate is COC(=O)/C=C/CCC=O.
What is the InChIKey of methyl (E)-6-oxohex-2-enoate?
The InChIKey is VIPCJSCBXJTMQM-HWKANZROSA-N. The full InChI is InChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6-8/h3,5-6H,2,4H2,1H3/b5-3+.
What are the key properties of methyl (E)-6-oxohex-2-enoate?
methyl (E)-6-oxohex-2-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-oxohex-2-enoate is sourced from PubChem (CID 11804854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).