3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one

C12H18O3 — CID 15272188

IUPAC3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OCC)C(=O)C(C)=C1OCC
InChIInChI=1S/C12H18O3/c1-5-8-12(15-7-3)10(13)9(4)11(12)14-6-2/h5H,1,6-8H2,2-4H3
InChIKeyQQGHTDGBBVVOQI-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds6

About 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one

3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 15272188) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID15272188
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OCC)C(=O)C(C)=C1OCC
InChIInChI=1S/C12H18O3/c1-5-8-12(15-7-3)10(13)9(4)11(12)14-6-2/h5H,1,6-8H2,2-4H3
InChIKeyQQGHTDGBBVVOQI-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-Trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593192
2-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
4-But-3-en-2-yl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15701467
2,3,4-Trimethoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 15701473
2-Hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593196
[4-Oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate
CID 132507514
3,4-Diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
CID 10562640
3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
3,4-Diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10912392
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one
CID 141103502
(E)-5-methoxy-5-(2-methoxyethoxymethyl)-6-methylideneoct-2-en-4-one
CID 141103506

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one (CID 15272188) is 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(OCC)C(=O)C(C)=C1OCC.
What is the InChIKey of 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is QQGHTDGBBVVOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-8-12(15-7-3)10(13)9(4)11(12)14-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one?
3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2-methyl-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 15272188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).