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

C8H10O3 — CID 101196672

IUPAC3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILES[2H]Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C8H10O3/c1-4(2)11-8-5(3)6(9)7(8)10/h4H,1-3H3/i3D
InChIKeyOZOYNWQSFNTBNE-WFVSFCRTSA-N
MW155.17 g/mol
LogP0.38
Rot. Bonds3

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

3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 101196672) has the molecular formula C8H10O3 and a molecular weight of 155.17 g/mol. Its IUPAC name is 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID101196672
Molecular FormulaC8H10O3
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Name3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILES[2H]Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C8H10O3/c1-4(2)11-8-5(3)6(9)7(8)10/h4H,1-3H3/i3D
InChIKeyOZOYNWQSFNTBNE-WFVSFCRTSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 50.38
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-Ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
3-Propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione
CID 132513858
3-Cyclobutene-1,2-dione, 3-(1-methylethoxy)-4-(1-methylethyl)-
CID 10464948
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Methoxy-4-methylcyclobut-3-ene-1,2-dione
CID 13351135
3-Hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10585007
3-Methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
CID 11229008
3-Ethoxy-2-methylcyclobut-2-en-1-one
CID 13040708
3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 134977798
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

Frequently Asked Questions

What is the IUPAC name of 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 101196672) is 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is [2H]Cc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is OZOYNWQSFNTBNE-WFVSFCRTSA-N. The full InChI is InChI=1S/C8H10O3/c1-4(2)11-8-5(3)6(9)7(8)10/h4H,1-3H3/i3D.
What are the key properties of 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 155.17 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101196672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).