1,3-di(cyclobutyl)-2-methylpropane-1,3-dione

C12H18O2 — CID 165484396

IUPAC1,3-di(cyclobutyl)-2-methylpropane-1,3-dione
SMILESCC(C(=O)C1CCC1)C(=O)C1CCC1
InChIInChI=1S/C12H18O2/c1-8(11(13)9-4-2-5-9)12(14)10-6-3-7-10/h8-10H,2-7H2,1H3
InChIKeyUESBBBCXRLJOHG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.36
Rot. Bonds4

About 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione

1,3-di(cyclobutyl)-2-methylpropane-1,3-dione (PubChem CID 165484396) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione.

Molecular Properties

Compound Name1,3-di(cyclobutyl)-2-methylpropane-1,3-dione
PubChem CID165484396
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,3-di(cyclobutyl)-2-methylpropane-1,3-dione
SMILESCC(C(=O)C1CCC1)C(=O)C1CCC1
InChIInChI=1S/C12H18O2/c1-8(11(13)9-4-2-5-9)12(14)10-6-3-7-10/h8-10H,2-7H2,1H3
InChIKeyUESBBBCXRLJOHG-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
1-cyclopropyl-2,4-dimethylpentane-1,3-dione
CID 64920290
1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione
CID 165483919
(2S)-2-amino-1-cyclopentyl-3-methylbutan-1-one
CID 174421994
3-amino-1-cyclopentyl-2-methylbutan-1-one
CID 116612102
1-[5-(hydroxymethyl)cyclononyl]-2-methylpropan-1-one
CID 91067725
(2S)-2-(tert-butylamino)-1-cyclohexylpropan-1-one
CID 138462216
(2S)-1-cyclopropyl-2-hydroxypropan-1-one
CID 124679592
(2-cyclobutyl-2-oxo-1-phosphanylethyl)astatine
CID 144561050
1-cyclobutyl-2-pyrrolidin-2-ylpropan-1-one
CID 127001769
1-cyclohexyl-2,3-dimethylbutan-1-one;ethane;ethene
CID 143362777

Frequently Asked Questions

What is the IUPAC name of 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione?
The IUPAC name of 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione (CID 165484396) is 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione.
What is the SMILES notation for 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione?
The canonical SMILES for 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione is CC(C(=O)C1CCC1)C(=O)C1CCC1.
What is the InChIKey of 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione?
The InChIKey is UESBBBCXRLJOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(11(13)9-4-2-5-9)12(14)10-6-3-7-10/h8-10H,2-7H2,1H3.
What are the key properties of 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione?
1,3-di(cyclobutyl)-2-methylpropane-1,3-dione has a molecular weight of 194.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(cyclobutyl)-2-methylpropane-1,3-dione is sourced from PubChem (CID 165484396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).