2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one

C8H9ClO3 — CID 10058299

IUPAC2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(Cl)=C1OC
InChIInChI=1S/C8H9ClO3/c1-3-4-8(11)6(10)5(9)7(8)12-2/h3,11H,1,4H2,2H3
InChIKeyZOSGOXYWKJDCBG-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.97
Rot. Bonds3

About 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one

2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 10058299) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID10058299
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Name2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(Cl)=C1OC
InChIInChI=1S/C8H9ClO3/c1-3-4-8(11)6(10)5(9)7(8)12-2/h3,11H,1,4H2,2H3
InChIKeyZOSGOXYWKJDCBG-UHFFFAOYSA-N
XLogP0.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-trichloro-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 10935019
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
4,10-dihydroxy-3-methoxy-10-prop-2-enylanthracen-9-one
CID 12065684
(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
CID 102579900
(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 129383723
1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135068886
4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
CID 15004570
methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate
CID 3742392
(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one
CID 7404058
(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one
CID 11232930
(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 905542
5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
CID 12982620

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 10058299) is 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(Cl)=C1OC.
What is the InChIKey of 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is ZOSGOXYWKJDCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-3-4-8(11)6(10)5(9)7(8)12-2/h3,11H,1,4H2,2H3.
What are the key properties of 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 188.61 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 10058299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).