5-ethyl-4-oxohept-2-ynal

C9H12O2 — CID 142774567

IUPAC5-ethyl-4-oxohept-2-ynal
SMILESCCC(CC)C(=O)C#CC=O
InChIInChI=1S/C9H12O2/c1-3-8(4-2)9(11)6-5-7-10/h7-8H,3-4H2,1-2H3
InChIKeyNQWQCMIXGKLRTA-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.19
Rot. Bonds3

About 5-ethyl-4-oxohept-2-ynal

5-ethyl-4-oxohept-2-ynal (PubChem CID 142774567) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 5-ethyl-4-oxohept-2-ynal.

Molecular Properties

Compound Name5-ethyl-4-oxohept-2-ynal
PubChem CID142774567
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name5-ethyl-4-oxohept-2-ynal
SMILESCCC(CC)C(=O)C#CC=O
InChIInChI=1S/C9H12O2/c1-3-8(4-2)9(11)6-5-7-10/h7-8H,3-4H2,1-2H3
InChIKeyNQWQCMIXGKLRTA-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 5-ethyl-4-oxohept-2-ynal?
The IUPAC name of 5-ethyl-4-oxohept-2-ynal (CID 142774567) is 5-ethyl-4-oxohept-2-ynal.
What is the SMILES notation for 5-ethyl-4-oxohept-2-ynal?
The canonical SMILES for 5-ethyl-4-oxohept-2-ynal is CCC(CC)C(=O)C#CC=O.
What is the InChIKey of 5-ethyl-4-oxohept-2-ynal?
The InChIKey is NQWQCMIXGKLRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-8(4-2)9(11)6-5-7-10/h7-8H,3-4H2,1-2H3.
What are the key properties of 5-ethyl-4-oxohept-2-ynal?
5-ethyl-4-oxohept-2-ynal has a molecular weight of 152.19 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-oxohept-2-ynal is sourced from PubChem (CID 142774567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).