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

C9H12O4 — CID 14593188

IUPAC4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H12O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h4,11H,1,5H2,2-3H3
InChIKeyLHESNFPBLHKDTN-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.38
Rot. Bonds4

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

4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 14593188) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID14593188
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H12O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h4,11H,1,5H2,2-3H3
InChIKeyLHESNFPBLHKDTN-UHFFFAOYSA-N
XLogP0.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
2,3,4-Trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593192
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
4-Tert-butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14112421
4-Ethyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155932016
2-Ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10607455
4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10780988
4-Ethenyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 15208663
2,3-Dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
CID 19751793
4-Hydroxy-2,3-dimethoxy-4-methylcyclobut-2-en-1-one
CID 10261343
4-Hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
CID 10488577
4-Hydroxy-4-(2-methylprop-1-enyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10682370

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 14593188) is 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is LHESNFPBLHKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h4,11H,1,5H2,2-3H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 184.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 14593188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).