(E)-hept-2-en-5-yn-4-one

C7H8O — CID 10510823

IUPAC(E)-hept-2-en-5-yn-4-one
SMILESCC#CC(=O)/C=C/C
InChIInChI=1S/C7H8O/c1-3-5-7(8)6-4-2/h3,5H,1-2H3/b5-3+
InChIKeyIVGDUEDOYPHVQO-HWKANZROSA-N
MW108.14 g/mol
LogP1.15
Rot. Bonds1

About (E)-hept-2-en-5-yn-4-one

(E)-hept-2-en-5-yn-4-one (PubChem CID 10510823) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is (E)-hept-2-en-5-yn-4-one.

Molecular Properties

Compound Name(E)-hept-2-en-5-yn-4-one
PubChem CID10510823
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name(E)-hept-2-en-5-yn-4-one
SMILESCC#CC(=O)/C=C/C
InChIInChI=1S/C7H8O/c1-3-5-7(8)6-4-2/h3,5H,1-2H3/b5-3+
InChIKeyIVGDUEDOYPHVQO-HWKANZROSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-hept-2-en-5-yn-4-one?
The IUPAC name of (E)-hept-2-en-5-yn-4-one (CID 10510823) is (E)-hept-2-en-5-yn-4-one.
What is the SMILES notation for (E)-hept-2-en-5-yn-4-one?
The canonical SMILES for (E)-hept-2-en-5-yn-4-one is CC#CC(=O)/C=C/C.
What is the InChIKey of (E)-hept-2-en-5-yn-4-one?
The InChIKey is IVGDUEDOYPHVQO-HWKANZROSA-N. The full InChI is InChI=1S/C7H8O/c1-3-5-7(8)6-4-2/h3,5H,1-2H3/b5-3+.
What are the key properties of (E)-hept-2-en-5-yn-4-one?
(E)-hept-2-en-5-yn-4-one has a molecular weight of 108.14 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hept-2-en-5-yn-4-one is sourced from PubChem (CID 10510823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).