3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one

C12H20O — CID 168861670

IUPAC3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one
SMILESCCC=CC1CC(C)C(=O)C1(C)C
InChIInChI=1S/C12H20O/c1-5-6-7-10-8-9(2)11(13)12(10,3)4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyFCEYQEWCEKHSOG-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds2

About 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one

3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one (PubChem CID 168861670) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one.

Molecular Properties

Compound Name3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one
PubChem CID168861670
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one
SMILESCCC=CC1CC(C)C(=O)C1(C)C
InChIInChI=1S/C12H20O/c1-5-6-7-10-8-9(2)11(13)12(10,3)4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyFCEYQEWCEKHSOG-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one?
The IUPAC name of 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one (CID 168861670) is 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one.
What is the SMILES notation for 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one?
The canonical SMILES for 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one is CCC=CC1CC(C)C(=O)C1(C)C.
What is the InChIKey of 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one?
The InChIKey is FCEYQEWCEKHSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-6-7-10-8-9(2)11(13)12(10,3)4/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one?
3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one is sourced from PubChem (CID 168861670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).