2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one

C13H20O3 — CID 14593193

IUPAC2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OC)C(=O)C(CCCC)=C1OC
InChIInChI=1S/C13H20O3/c1-5-7-8-10-11(14)13(16-4,9-6-2)12(10)15-3/h6H,2,5,7-9H2,1,3-4H3
InChIKeyCDOXXYUXCQICBF-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds7

About 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one

2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 14593193) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID14593193
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OC)C(=O)C(CCCC)=C1OC
InChIInChI=1S/C13H20O3/c1-5-7-8-10-11(14)13(16-4,9-6-2)12(10)15-3/h6H,2,5,7-9H2,1,3-4H3
InChIKeyCDOXXYUXCQICBF-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
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-(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
3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
3,4-Diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
CID 11128731
2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10560390
3,4-dimethoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10750941
3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 10822346
3,4-Diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10912392
2-Butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11128011

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 14593193) is 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(OC)C(=O)C(CCCC)=C1OC.
What is the InChIKey of 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is CDOXXYUXCQICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7-8-10-11(14)13(16-4,9-6-2)12(10)15-3/h6H,2,5,7-9H2,1,3-4H3.
What are the key properties of 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 14593193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).