ethyl (E)-2-oxohept-3-enoate

C9H14O3 — CID 25068241

IUPACethyl (E)-2-oxohept-3-enoate
SMILESCCC/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-6-7-8(10)9(11)12-4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyBFLNHDFTUINLPQ-VOTSOKGWSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About ethyl (E)-2-oxohept-3-enoate

ethyl (E)-2-oxohept-3-enoate (PubChem CID 25068241) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (E)-2-oxohept-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-oxohept-3-enoate
PubChem CID25068241
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (E)-2-oxohept-3-enoate
SMILESCCC/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-6-7-8(10)9(11)12-4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyBFLNHDFTUINLPQ-VOTSOKGWSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-oxohept-3-enoate?
The IUPAC name of ethyl (E)-2-oxohept-3-enoate (CID 25068241) is ethyl (E)-2-oxohept-3-enoate.
What is the SMILES notation for ethyl (E)-2-oxohept-3-enoate?
The canonical SMILES for ethyl (E)-2-oxohept-3-enoate is CCC/C=C/C(=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-oxohept-3-enoate?
The InChIKey is BFLNHDFTUINLPQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-6-7-8(10)9(11)12-4-2/h6-7H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-2-oxohept-3-enoate?
ethyl (E)-2-oxohept-3-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-oxohept-3-enoate is sourced from PubChem (CID 25068241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).