3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one

C12H16O3 — CID 10560292

IUPAC3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(OC)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C12H16O3/c1-6-7-12(15-5)10(13)9(8(2)3)11(12)14-4/h8H,1-5H3
InChIKeyQVSNJQBQAAYIBA-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.53
Rot. Bonds3

About 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one

3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one (PubChem CID 10560292) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
PubChem CID10560292
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(OC)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C12H16O3/c1-6-7-12(15-5)10(13)9(8(2)3)11(12)14-4/h8H,1-5H3
InChIKeyQVSNJQBQAAYIBA-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593196
4-Hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 134893096
3,4-Diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
CID 10562640
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10560390
(2-Methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate
CID 10561776
3,4-dimethoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10750941
4-Hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
CID 10821629
3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 10822346
2-Tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11138844

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one (CID 10560292) is 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one is CC#CC1(OC)C(=O)C(C(C)C)=C1OC.
What is the InChIKey of 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is QVSNJQBQAAYIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-7-12(15-5)10(13)9(8(2)3)11(12)14-4/h8H,1-5H3.
What are the key properties of 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 10560292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).