1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one

C10H12O — CID 114978533

IUPAC1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one
SMILESC#CC(=O)C1C2CCCCC21
InChIInChI=1S/C10H12O/c1-2-9(11)10-7-5-3-4-6-8(7)10/h1,7-8,10H,3-6H2
InChIKeyBLDVTRKSPWKGCP-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.62
Rot. Bonds1

About 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one

1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one (PubChem CID 114978533) has the molecular formula C10H12O and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one
PubChem CID114978533
Molecular FormulaC10H12O
Molecular Weight148.21 g/mol
Exact Mass148.09
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one
SMILESC#CC(=O)C1C2CCCCC21
InChIInChI=1S/C10H12O/c1-2-9(11)10-7-5-3-4-6-8(7)10/h1,7-8,10H,3-6H2
InChIKeyBLDVTRKSPWKGCP-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one (CID 114978533) is 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one is C#CC(=O)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one?
The InChIKey is BLDVTRKSPWKGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-2-9(11)10-7-5-3-4-6-8(7)10/h1,7-8,10H,3-6H2.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one?
1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one has a molecular weight of 148.21 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)prop-2-yn-1-one is sourced from PubChem (CID 114978533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).