3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C11H16O3 — CID 10352648

IUPAC3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-6(2)5-8-9(12)10(13)11(8)14-7(3)4/h6-7H,5H2,1-4H3
InChIKeyLUGSRKTYTCOLGU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.27
Rot. Bonds4

About 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 10352648) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID10352648
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-6(2)5-8-9(12)10(13)11(8)14-7(3)4/h6-7H,5H2,1-4H3
InChIKeyLUGSRKTYTCOLGU-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 102527036
3-Butyl-4-ethoxy-3-cyclobutene-1,2-dione
CID 10261751
3-Cyclobutene-1,2-dione, 3-(1-methylethoxy)-4-(1-methylethyl)-
CID 10464948
3-Butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10932368
3-t-Butyl-4-Isopropoxy-3-cyclobutene-1,2-dione
CID 11008855
3-[(2-Methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione
CID 11019785
3-Cyclohexyl-4-isopropoxycyclobuten-1,2-dione
CID 86164786
3-(2-Methyl-3-oxobutan-2-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 134957625
2,4-Dibutyl-3-ethoxycyclobut-2-en-1-one
CID 297702
3-Ethoxy-4-pentylcyclobut-3-ene-1,2-dione
CID 10352652
3-Propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione
CID 21058204
2,3-dihydro-2,3,5-trimethyl-6-(2-methyl-1-oxoethyl)-4H-pyran-4-one
CID 21286949

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 10352648) is 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(C)Cc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is LUGSRKTYTCOLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6(2)5-8-9(12)10(13)11(8)14-7(3)4/h6-7H,5H2,1-4H3.
What are the key properties of 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10352648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).