3-ethynyl-2-methylcyclopent-3-en-1-one

C8H8O — CID 89446314

IUPAC3-ethynyl-2-methylcyclopent-3-en-1-one
SMILESC#CC1=CCC(=O)C1C
InChIInChI=1S/C8H8O/c1-3-7-4-5-8(9)6(7)2/h1,4,6H,5H2,2H3
InChIKeyODHSWSAWWOEVAQ-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.15
Rot. Bonds

About 3-ethynyl-2-methylcyclopent-3-en-1-one

3-ethynyl-2-methylcyclopent-3-en-1-one (PubChem CID 89446314) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 3-ethynyl-2-methylcyclopent-3-en-1-one.

Molecular Properties

Compound Name3-ethynyl-2-methylcyclopent-3-en-1-one
PubChem CID89446314
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name3-ethynyl-2-methylcyclopent-3-en-1-one
SMILESC#CC1=CCC(=O)C1C
InChIInChI=1S/C8H8O/c1-3-7-4-5-8(9)6(7)2/h1,4,6H,5H2,2H3
InChIKeyODHSWSAWWOEVAQ-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-methylcyclopent-3-en-1-one?
The IUPAC name of 3-ethynyl-2-methylcyclopent-3-en-1-one (CID 89446314) is 3-ethynyl-2-methylcyclopent-3-en-1-one.
What is the SMILES notation for 3-ethynyl-2-methylcyclopent-3-en-1-one?
The canonical SMILES for 3-ethynyl-2-methylcyclopent-3-en-1-one is C#CC1=CCC(=O)C1C.
What is the InChIKey of 3-ethynyl-2-methylcyclopent-3-en-1-one?
The InChIKey is ODHSWSAWWOEVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-3-7-4-5-8(9)6(7)2/h1,4,6H,5H2,2H3.
What are the key properties of 3-ethynyl-2-methylcyclopent-3-en-1-one?
3-ethynyl-2-methylcyclopent-3-en-1-one has a molecular weight of 120.15 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methylcyclopent-3-en-1-one is sourced from PubChem (CID 89446314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).