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

C12H18O3 — CID 14593189

IUPAC2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(CCCC)=C1OC
InChIInChI=1S/C12H18O3/c1-4-6-7-9-10(13)12(14,8-5-2)11(9)15-3/h5,14H,2,4,6-8H2,1,3H3
InChIKeyUBQTZZBZMOVSLQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds6

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

2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 14593189) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID14593189
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(CCCC)=C1OC
InChIInChI=1S/C12H18O3/c1-4-6-7-9-10(13)12(14,8-5-2)11(9)15-3/h5,14H,2,4,6-8H2,1,3H3
InChIKeyUBQTZZBZMOVSLQ-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
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-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 11749097
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-(Cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 121003403
4-(2-Bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 134873649
(4R)-4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 166446664
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
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-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 14593189) is 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(CCCC)=C1OC.
What is the InChIKey of 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is UBQTZZBZMOVSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-6-7-9-10(13)12(14,8-5-2)11(9)15-3/h5,14H,2,4,6-8H2,1,3H3.
What are the key properties of 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 14593189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).