4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one

C11H16O3 — CID 10512083

IUPAC4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C11H16O3/c1-6(2)8-9(12)11(13,7(3)4)10(8)14-5/h6,13H,3H2,1-2,4-5H3
InChIKeyRRAQMZXGAMNPAW-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.43
Rot. Bonds3

About 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one

4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one (PubChem CID 10512083) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
PubChem CID10512083
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C11H16O3/c1-6(2)8-9(12)11(13,7(3)4)10(8)14-5/h6,13H,3H2,1-2,4-5H3
InChIKeyRRAQMZXGAMNPAW-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.43
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-(2-Hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183877
2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
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
2,4-Ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 134925370
2-Ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10607455
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
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
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 10535878
3-Methoxy-2-propan-2-yl-4-prop-1-en-2-yl-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10539881
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10560390

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one (CID 10512083) is 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one is C=C(C)C1(O)C(=O)C(C(C)C)=C1OC.
What is the InChIKey of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The InChIKey is RRAQMZXGAMNPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6(2)8-9(12)11(13,7(3)4)10(8)14-5/h6,13H,3H2,1-2,4-5H3.
What are the key properties of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one?
4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one is sourced from PubChem (CID 10512083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).