2,3-dimethylhept-2-en-5-yn-4-one

C9H12O — CID 10419236

IUPAC2,3-dimethylhept-2-en-5-yn-4-one
SMILESCC#CC(=O)C(C)=C(C)C
InChIInChI=1S/C9H12O/c1-5-6-9(10)8(4)7(2)3/h1-4H3
InChIKeyGJDLGZCVLWQDMA-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.94
Rot. Bonds1

About 2,3-dimethylhept-2-en-5-yn-4-one

2,3-dimethylhept-2-en-5-yn-4-one (PubChem CID 10419236) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2,3-dimethylhept-2-en-5-yn-4-one.

Molecular Properties

Compound Name2,3-dimethylhept-2-en-5-yn-4-one
PubChem CID10419236
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2,3-dimethylhept-2-en-5-yn-4-one
SMILESCC#CC(=O)C(C)=C(C)C
InChIInChI=1S/C9H12O/c1-5-6-9(10)8(4)7(2)3/h1-4H3
InChIKeyGJDLGZCVLWQDMA-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.94
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 2,3-dimethylhept-2-en-5-yn-4-one?
The IUPAC name of 2,3-dimethylhept-2-en-5-yn-4-one (CID 10419236) is 2,3-dimethylhept-2-en-5-yn-4-one.
What is the SMILES notation for 2,3-dimethylhept-2-en-5-yn-4-one?
The canonical SMILES for 2,3-dimethylhept-2-en-5-yn-4-one is CC#CC(=O)C(C)=C(C)C.
What is the InChIKey of 2,3-dimethylhept-2-en-5-yn-4-one?
The InChIKey is GJDLGZCVLWQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-5-6-9(10)8(4)7(2)3/h1-4H3.
What are the key properties of 2,3-dimethylhept-2-en-5-yn-4-one?
2,3-dimethylhept-2-en-5-yn-4-one has a molecular weight of 136.19 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhept-2-en-5-yn-4-one is sourced from PubChem (CID 10419236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).