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

C10H14O3 — CID 10464948

IUPAC3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C10H14O3/c1-5(2)7-8(11)9(12)10(7)13-6(3)4/h5-6H,1-4H3
InChIKeyFBLBQHVIARGWAP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.19
Rot. Bonds3

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

3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 10464948) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID10464948
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C10H14O3/c1-5(2)7-8(11)9(12)10(7)13-6(3)4/h5-6H,1-4H3
InChIKeyFBLBQHVIARGWAP-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.19
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-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 10464948) is 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(C)Oc1c(C(C)C)c(=O)c1=O.
What is the InChIKey of 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is FBLBQHVIARGWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5(2)7-8(11)9(12)10(7)13-6(3)4/h5-6H,1-4H3.
What are the key properties of 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10464948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).