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

C10H12O3 — CID 10607455

IUPAC2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C=C)=C1OC
InChIInChI=1S/C10H12O3/c1-4-6-10(12)8(11)7(5-2)9(10)13-3/h4-5,12H,1-2,6H2,3H3
InChIKeyMPGZLIMVULWURC-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.96
Rot. Bonds4

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

2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 10607455) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID10607455
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C=C)=C1OC
InChIInChI=1S/C10H12O3/c1-4-6-10(12)8(11)7(5-2)9(10)13-3/h4-5,12H,1-2,6H2,3H3
InChIKeyMPGZLIMVULWURC-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.96
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-Ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
CID 14415860
6-Hydroxy-5-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 16754133
2,4-Ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 134925370
4-Hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one
CID 132507513
4-Hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593188
2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
4-Hydroxy-3-methoxy-4-prop-2-enyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 15701463
6-Hydroxy-5-methoxy-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 241781
4-Butyl-2-ethenyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 9991204
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10488115
4-Hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
CID 10488577

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 10607455) is 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(C=C)=C1OC.
What is the InChIKey of 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is MPGZLIMVULWURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-4-6-10(12)8(11)7(5-2)9(10)13-3/h4-5,12H,1-2,6H2,3H3.
What are the key properties of 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 180.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 10607455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).