3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

C10H14O3 — CID 10081063

IUPAC3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
SMILESC[13CH2]c1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C10H14O3/c1-5-6-7(11)8(12)9(6)13-10(2,3)4/h5H2,1-4H3/i5+1
InChIKeyAXXVAJYNCKRMAO-HOSYLAQJSA-N
MW183.21 g/mol
LogP1.02
Rot. Bonds2

About 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (PubChem CID 10081063) has the molecular formula C10H14O3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
PubChem CID10081063
Molecular FormulaC10H14O3
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
SMILESC[13CH2]c1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C10H14O3/c1-5-6-7(11)8(12)9(6)13-10(2,3)4/h5H2,1-4H3/i5+1
InChIKeyAXXVAJYNCKRMAO-HOSYLAQJSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.02
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-Tert-butyl-4-methoxycyclobut-3-ene-1,2-dione
CID 10844829
3-Ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
3-Cyclobutene-1,2-dione, 3-(1-methylethoxy)-4-(1-methylethyl)-
CID 10464948
3-Methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 10630715
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Tert-butyl-4-ethoxycyclobut-3-ene-1,2-dione
CID 57981942
3-[(2-Methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione
CID 11019785
3-Methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
CID 11229008
3-Ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 11321188
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-methylcyclobut-3-ene-1,2-dione
CID 12614358

Frequently Asked Questions

What is the IUPAC name of 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (CID 10081063) is 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is C[13CH2]c1c(OC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The InChIKey is AXXVAJYNCKRMAO-HOSYLAQJSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-6-7(11)8(12)9(6)13-10(2,3)4/h5H2,1-4H3/i5+1.
What are the key properties of 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione has a molecular weight of 183.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(113C)ethyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).