3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C9H10O3 — CID 101036814

IUPAC3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESC=Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C9H10O3/c1-4-6-7(10)8(11)9(6)12-5(2)3/h4-5H,1H2,2-3H3
InChIKeyWKYINTZTTSBYLE-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.71
Rot. Bonds3

About 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 101036814) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID101036814
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESC=Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C9H10O3/c1-4-6-7(10)8(11)9(6)12-5(2)3/h4-5H,1H2,2-3H3
InChIKeyWKYINTZTTSBYLE-UHFFFAOYSA-N
XLogP0.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 101036814) is 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is C=Cc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is WKYINTZTTSBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-4-6-7(10)8(11)9(6)12-5(2)3/h4-5H,1H2,2-3H3.
What are the key properties of 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 166.18 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101036814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).