2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione

C12H20O2 — CID 170693858

IUPAC2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione
SMILESCCCC1(CCC)C(=O)C(C)(C)C1=O
InChIInChI=1S/C12H20O2/c1-5-7-12(8-6-2)9(13)11(3,4)10(12)14/h5-8H2,1-4H3
InChIKeyDMWGCDMDZRJCSJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds4

About 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione

2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione (PubChem CID 170693858) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione.

Molecular Properties

Compound Name2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione
PubChem CID170693858
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione
SMILESCCCC1(CCC)C(=O)C(C)(C)C1=O
InChIInChI=1S/C12H20O2/c1-5-7-12(8-6-2)9(13)11(3,4)10(12)14/h5-8H2,1-4H3
InChIKeyDMWGCDMDZRJCSJ-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
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

2-methyl-2-propylcyclobutane-1,3-dione
CID 91117876
5,5-dipropyl-2,6-bis(sulfanylidene)-1,3-diazinan-4-one
CID 71675967
2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one
CID 56984937
2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione
CID 25171983
3,3,4,4,5-pentamethyl-5-propyloxolan-2-one
CID 21402914
2-butyl-2,3,3,4,4,5,5-heptafluorocyclopentan-1-one
CID 175064988
5-(2-hydroxypropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 528894
2,2,5-trimethyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 752762
(3S)-3-methyl-3-propylcyclopentan-1-one
CID 171036794
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
3,5-dimethyl-5-propyl-1,3-oxazinane-2,4-dione
CID 11971074
2,2,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one
CID 117023599

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione?
The IUPAC name of 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione (CID 170693858) is 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione.
What is the SMILES notation for 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione?
The canonical SMILES for 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione is CCCC1(CCC)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione?
The InChIKey is DMWGCDMDZRJCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-12(8-6-2)9(13)11(3,4)10(12)14/h5-8H2,1-4H3.
What are the key properties of 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione?
2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione has a molecular weight of 196.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,4-dipropylcyclobutane-1,3-dione is sourced from PubChem (CID 170693858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).