3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione

C16H26O3 — CID 21058204

IUPAC3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C(C(C)(C)C)C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C16H26O3/c1-9(2)19-13-10(11(17)12(13)18)14(15(3,4)5)16(6,7)8/h9,14H,1-8H3
InChIKeyIXWZZDSZKLOJBO-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.25
Rot. Bonds3

About 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione

3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 21058204) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID21058204
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C(C(C)(C)C)C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C16H26O3/c1-9(2)19-13-10(11(17)12(13)18)14(15(3,4)5)16(6,7)8/h9,14H,1-8H3
InChIKeyIXWZZDSZKLOJBO-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-t-Butyl-4-Isopropoxy-3-cyclobutene-1,2-dione
CID 11008855
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
3-Butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one
CID 23402619
5,6-Ditert-butyl-3-propyl-2,3-dihydropyran-4-one
CID 23552436
3-Cyclopropyl-4-ethoxycyclobut-3-ene-1,2-dione
CID 118196880
(3R,5R)-4,4,8-trimethyl-7-oxatricyclo[3.2.1.03,6]oct-1(8)-en-2-one
CID 140545967
3-(3,3-Dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione
CID 142659120
3,5,5-Trimethyl-2-propan-2-yloxycyclohex-2-en-1-one
CID 145738202
2-(2-Butan-2-yl-3,4-dioxocyclobuten-1-yl)oxy-3-(3,4-dioxo-2-propan-2-ylcyclobuten-1-yl)oxy-5,6-di(propan-2-yloxy)cyclohexa-2,5-diene-1,4-dione
CID 156051823
3-(6,6-Dimethylheptan-2-yl)-4-methoxycyclobut-3-ene-1,2-dione
CID 168079669
3-(2-Methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10352648

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione (CID 21058204) is 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione is CC(C)Oc1c(C(C(C)(C)C)C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is IXWZZDSZKLOJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-9(2)19-13-10(11(17)12(13)18)14(15(3,4)5)16(6,7)8/h9,14H,1-8H3.
What are the key properties of 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione?
3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 266.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-4-(2,2,4,4-tetramethylpentan-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 21058204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).