2-methyl-4-oxohept-2-en-5-ynal

C8H8O2 — CID 54249515

IUPAC2-methyl-4-oxohept-2-en-5-ynal
SMILESCC#CC(=O)C=C(C)C=O
InChIInChI=1S/C8H8O2/c1-3-4-8(10)5-7(2)6-9/h5-6H,1-2H3
InChIKeyDLNOJEOPBSEHAW-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.72
Rot. Bonds2

About 2-methyl-4-oxohept-2-en-5-ynal

2-methyl-4-oxohept-2-en-5-ynal (PubChem CID 54249515) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-methyl-4-oxohept-2-en-5-ynal.

Molecular Properties

Compound Name2-methyl-4-oxohept-2-en-5-ynal
PubChem CID54249515
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name2-methyl-4-oxohept-2-en-5-ynal
SMILESCC#CC(=O)C=C(C)C=O
InChIInChI=1S/C8H8O2/c1-3-4-8(10)5-7(2)6-9/h5-6H,1-2H3
InChIKeyDLNOJEOPBSEHAW-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-methyl-4-oxohept-2-en-5-ynal?
The IUPAC name of 2-methyl-4-oxohept-2-en-5-ynal (CID 54249515) is 2-methyl-4-oxohept-2-en-5-ynal.
What is the SMILES notation for 2-methyl-4-oxohept-2-en-5-ynal?
The canonical SMILES for 2-methyl-4-oxohept-2-en-5-ynal is CC#CC(=O)C=C(C)C=O.
What is the InChIKey of 2-methyl-4-oxohept-2-en-5-ynal?
The InChIKey is DLNOJEOPBSEHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-3-4-8(10)5-7(2)6-9/h5-6H,1-2H3.
What are the key properties of 2-methyl-4-oxohept-2-en-5-ynal?
2-methyl-4-oxohept-2-en-5-ynal has a molecular weight of 136.15 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxohept-2-en-5-ynal is sourced from PubChem (CID 54249515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).