ethyl (E)-4-methyl-7-oxohept-2-enoate

C10H16O3 — CID 10535484

IUPACethyl (E)-4-methyl-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/C(C)CCC=O
InChIInChI=1S/C10H16O3/c1-3-13-10(12)7-6-9(2)5-4-8-11/h6-9H,3-5H2,1-2H3/b7-6+
InChIKeyMLPQJOPLSHLVJH-VOTSOKGWSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About ethyl (E)-4-methyl-7-oxohept-2-enoate

ethyl (E)-4-methyl-7-oxohept-2-enoate (PubChem CID 10535484) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (E)-4-methyl-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methyl-7-oxohept-2-enoate
PubChem CID10535484
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (E)-4-methyl-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/C(C)CCC=O
InChIInChI=1S/C10H16O3/c1-3-13-10(12)7-6-9(2)5-4-8-11/h6-9H,3-5H2,1-2H3/b7-6+
InChIKeyMLPQJOPLSHLVJH-VOTSOKGWSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hept-2-enyl isovalerate
CID 3023610
HEPT-2-enyl isovalerate, (2E)-
CID 6366434
ethyl (2E)-5,9-dimethyldeca-2,8-dienoate
CID 11075065
2-Heptenoic acid, 7-oxo-, ethyl ester, (2E)-
CID 6307612
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
2-Hexenoic acid, 3-methylbutyl ester, (2E)-
CID 6442048
Ethyl 5-methylhex-2-enoate
CID 6436900
Methyl 7-oxohept-2-enoate
CID 642295
(2E,6E)-3,7-Dimethyl-8-oxoocta-2,6-dien-1-YL acetate
CID 10058953
ethyl (E)-6-oxohex-2-enoate
CID 11040929
4-Methyloct-2-enoic acid methyl ester
CID 129717721
ethyl (2E)-3,5-dimethylhex-2-enoate
CID 6184196

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methyl-7-oxohept-2-enoate?
The IUPAC name of ethyl (E)-4-methyl-7-oxohept-2-enoate (CID 10535484) is ethyl (E)-4-methyl-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E)-4-methyl-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E)-4-methyl-7-oxohept-2-enoate is CCOC(=O)/C=C/C(C)CCC=O.
What is the InChIKey of ethyl (E)-4-methyl-7-oxohept-2-enoate?
The InChIKey is MLPQJOPLSHLVJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-13-10(12)7-6-9(2)5-4-8-11/h6-9H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-4-methyl-7-oxohept-2-enoate?
ethyl (E)-4-methyl-7-oxohept-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methyl-7-oxohept-2-enoate is sourced from PubChem (CID 10535484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).