4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one

C9H12O4 — CID 131846113

IUPAC4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
SMILESC/C=C\C1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H12O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h4-5,11H,1-3H3/b5-4-
InChIKeyRHJKUDGMEMVVCT-PLNGDYQASA-N
MW184.19 g/mol
LogP0.38
Rot. Bonds3

About 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one (PubChem CID 131846113) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
PubChem CID131846113
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
SMILESC/C=C\C1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H12O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h4-5,11H,1-3H3/b5-4-
InChIKeyRHJKUDGMEMVVCT-PLNGDYQASA-N
XLogP0.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 52913670
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one (CID 131846113) is 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one is C/C=C\C1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
The InChIKey is RHJKUDGMEMVVCT-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h4-5,11H,1-3H3/b5-4-.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one has a molecular weight of 184.19 g/mol, XLogP of 0.38, 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-[(Z)-prop-1-enyl]cyclobut-2-en-1-one is sourced from PubChem (CID 131846113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).