4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

C12H16O4 — CID 121003403

IUPAC4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C2=CCCCC2)C1=O
InChIInChI=1S/C12H16O4/c1-15-9-10(13)12(14,11(9)16-2)8-6-4-3-5-7-8/h6,14H,3-5,7H2,1-2H3
InChIKeyRAKZWXGVVLAVPY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds3

About 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 121003403) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID121003403
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C2=CCCCC2)C1=O
InChIInChI=1S/C12H16O4/c1-15-9-10(13)12(14,11(9)16-2)8-6-4-3-5-7-8/h6,14H,3-5,7H2,1-2H3
InChIKeyRAKZWXGVVLAVPY-UHFFFAOYSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-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

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,7,14-trione
CID 118709293
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
4-Butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 14112420
4-Hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 14563004
4-Butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15686146
4-Butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155931920
9(E)-3-(5,8-dihydroxynon-3-en-1-yl)-5,6-dihydroxy-2,6-dimethylcyclohex-2-enone
CID 170988922
2-Butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 14562978
2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
3-Butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione
CID 22910851
2,3-Dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one
CID 22910855

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (CID 121003403) is 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is COC1=C(OC)C(O)(C2=CCCCC2)C1=O.
What is the InChIKey of 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is RAKZWXGVVLAVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-9-10(13)12(14,11(9)16-2)8-6-4-3-5-7-8/h6,14H,3-5,7H2,1-2H3.
What are the key properties of 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 121003403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).