(2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate

C13H16O4 — CID 10561776

IUPAC(2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate
SMILESCC#CC1(OC(C)=O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C13H16O4/c1-6-7-13(17-9(4)14)11(15)10(8(2)3)12(13)16-5/h8H,1-5H3
InChIKeyDTIDABKTDXAHMF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds3

About (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate

(2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate (PubChem CID 10561776) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate.

Molecular Properties

Compound Name(2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate
PubChem CID10561776
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate
SMILESCC#CC1(OC(C)=O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C13H16O4/c1-6-7-13(17-9(4)14)11(15)10(8(2)3)12(13)16-5/h8H,1-5H3
InChIKeyDTIDABKTDXAHMF-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-ynylcyclobut-2-en-1-one
CID 10560292
[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10561900
[2-methoxy-4-oxo-3-propan-2-yl-1-[(E)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10681391

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate?
The IUPAC name of (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate (CID 10561776) is (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate.
What is the SMILES notation for (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate?
The canonical SMILES for (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate is CC#CC1(OC(C)=O)C(=O)C(C(C)C)=C1OC.
What is the InChIKey of (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate?
The InChIKey is DTIDABKTDXAHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6-7-13(17-9(4)14)11(15)10(8(2)3)12(13)16-5/h8H,1-5H3.
What are the key properties of (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate?
(2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate is sourced from PubChem (CID 10561776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).