2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one

C13H22O — CID 134988254

IUPAC2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one
SMILESC=C(C)C1CC(=O)C1(CC)CCCC
InChIInChI=1S/C13H22O/c1-5-7-8-13(6-2)11(10(3)4)9-12(13)14/h11H,3,5-9H2,1-2,4H3
InChIKeyLPYXVLIVWNRNDD-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds5

About 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one

2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one (PubChem CID 134988254) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one.

Molecular Properties

Compound Name2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one
PubChem CID134988254
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one
SMILESC=C(C)C1CC(=O)C1(CC)CCCC
InChIInChI=1S/C13H22O/c1-5-7-8-13(6-2)11(10(3)4)9-12(13)14/h11H,3,5-9H2,1-2,4H3
InChIKeyLPYXVLIVWNRNDD-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dihydro-alpha-ionone
CID 35821
4-(2,2-Dimethyl-6-Methylenecyclohexyl)Butan-2-One
CID 114558
Bicyclo[7.2.0]undecan-5-one, 6,10,10-trimethyl-2-methylene-
CID 4552810
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-pentanone
CID 109420
3,5,6,6-Tetramethyl-4-methyleneheptan-2-one
CID 3019018
4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
CID 12858404
Buddledin C
CID 5352042
15-Norcaryophyllen-3-one
CID 6857764
2-(2-Methyl-2-propenyl)cyclododecan-1-one
CID 14609940
4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexan-1-one
CID 13919499
Bicyclo(7.2.0)undec-4-en-3-one, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-
CID 5352041
4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one
CID 11264039

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one?
The IUPAC name of 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one (CID 134988254) is 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one.
What is the SMILES notation for 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one?
The canonical SMILES for 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one is C=C(C)C1CC(=O)C1(CC)CCCC.
What is the InChIKey of 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one?
The InChIKey is LPYXVLIVWNRNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-5-7-8-13(6-2)11(10(3)4)9-12(13)14/h11H,3,5-9H2,1-2,4H3.
What are the key properties of 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one?
2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-3-prop-1-en-2-ylcyclobutan-1-one is sourced from PubChem (CID 134988254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).