4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C11H16O3 — CID 134993860

IUPAC4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESC=C1C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C11H16O3/c1-6(2)13-10-8(5)9(12)11(10)14-7(3)4/h6-7H,5H2,1-4H3
InChIKeyCSSJRZKXUWMBHB-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.19
Rot. Bonds4

About 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 134993860) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID134993860
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESC=C1C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C11H16O3/c1-6(2)13-10-8(5)9(12)11(10)14-7(3)4/h6-7H,5H2,1-4H3
InChIKeyCSSJRZKXUWMBHB-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 134993860) is 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is C=C1C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is CSSJRZKXUWMBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6(2)13-10-8(5)9(12)11(10)14-7(3)4/h6-7H,5H2,1-4H3.
What are the key properties of 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 134993860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).