2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one

C13H18O — CID 123419445

IUPAC2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one
SMILESC#CCCC(=O)CC(C)C1CC2CC21
InChIInChI=1S/C13H18O/c1-3-4-5-11(14)6-9(2)12-7-10-8-13(10)12/h1,9-10,12-13H,4-8H2,2H3
InChIKeySVLNOPAZNMAATR-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.65
Rot. Bonds5

About 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one

2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one (PubChem CID 123419445) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one
PubChem CID123419445
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one
SMILESC#CCCC(=O)CC(C)C1CC2CC21
InChIInChI=1S/C13H18O/c1-3-4-5-11(14)6-9(2)12-7-10-8-13(10)12/h1,9-10,12-13H,4-8H2,2H3
InChIKeySVLNOPAZNMAATR-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.65
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 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one?
The IUPAC name of 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one (CID 123419445) is 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one?
The canonical SMILES for 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one is C#CCCC(=O)CC(C)C1CC2CC21.
What is the InChIKey of 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one?
The InChIKey is SVLNOPAZNMAATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-4-5-11(14)6-9(2)12-7-10-8-13(10)12/h1,9-10,12-13H,4-8H2,2H3.
What are the key properties of 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one?
2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one has a molecular weight of 190.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.1.0]pentanyl)oct-7-yn-4-one is sourced from PubChem (CID 123419445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).