4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one

C10H14O4 — CID 102153611

IUPAC4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C=C(C)C)C1=O
InChIInChI=1S/C10H14O4/c1-6(2)5-10(12)8(11)7(13-3)9(10)14-4/h5,12H,1-4H3
InChIKeyNLFUMMHFNUNQMR-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.77
Rot. Bonds3

About 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one (PubChem CID 102153611) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one
PubChem CID102153611
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C=C(C)C)C1=O
InChIInChI=1S/C10H14O4/c1-6(2)5-10(12)8(11)7(13-3)9(10)14-4/h5,12H,1-4H3
InChIKeyNLFUMMHFNUNQMR-UHFFFAOYSA-N
XLogP0.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
4-Hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14169194
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
4-Hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 10749929
4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10780988
4-Hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593188
4-Ethenyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 15208663
(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 76764183
4-Ethynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574250

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one (CID 102153611) is 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one is COC1=C(OC)C(O)(C=C(C)C)C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The InChIKey is NLFUMMHFNUNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)5-10(12)8(11)7(13-3)9(10)14-4/h5,12H,1-4H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(2-methylprop-1-enyl)cyclobut-2-en-1-one has a molecular weight of 198.22 g/mol, XLogP of 0.77, 3 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-(2-methylprop-1-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 102153611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).