3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione

C11H16O3 — CID 11019785

IUPAC3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione
SMILESCCCc1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-5-6-7-8(12)9(13)10(7)14-11(2,3)4/h5-6H2,1-4H3
InChIKeyYICGVNJTBHQOLA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione

3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione (PubChem CID 11019785) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione
PubChem CID11019785
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione
SMILESCCCc1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-5-6-7-8(12)9(13)10(7)14-11(2,3)4/h5-6H2,1-4H3
InChIKeyYICGVNJTBHQOLA-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
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

3-Butyl-4-methoxycyclobut-3-ene-1,2-dione
CID 13658705
3-Butyl-4-ethoxy-3-cyclobutene-1,2-dione
CID 10261751
3-Butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10932368
2-Methoxy-3-methylcyclohex-2-en-1-one
CID 12678332
3-Methoxy-4-undecylcyclobut-3-ene-1,2-dione
CID 85586437
2-(Heptyloxy)-3-methylcyclopent-2-en-1-one
CID 3024017
3-Ethoxy-4-pentylcyclobut-3-ene-1,2-dione
CID 10352652
3-Ethyl-2-methoxy-2-cyclopenten-1-one
CID 11557301
3-Ethoxy-4-ethylcyclobut-3-ene-1,2-dione
CID 12555051
3-Butoxy-4-ethylcyclobut-3-ene-1,2-dione
CID 12555054
3-Butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione
CID 22910853
3-Hexyl-4-methoxy-cyclobut-3-ene-1,2-dione
CID 59588950

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione (CID 11019785) is 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione is CCCc1c(OC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione?
The InChIKey is YICGVNJTBHQOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-6-7-8(12)9(13)10(7)14-11(2,3)4/h5-6H2,1-4H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione?
3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11019785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).