4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one

C15H18O3 — CID 102499423

IUPAC4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one
SMILESCC1=C(OC(C)(C)C)C(=O)C1(O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-10-12(18-14(2,3)4)13(16)15(10,17)11-8-6-5-7-9-11/h5-9,17H,1-4H3
InChIKeySJEPUYQCKDTDAP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.55
Rot. Bonds2

About 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one

4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one (PubChem CID 102499423) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one
PubChem CID102499423
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one
SMILESCC1=C(OC(C)(C)C)C(=O)C1(O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-10-12(18-14(2,3)4)13(16)15(10,17)11-8-6-5-7-9-11/h5-9,17H,1-4H3
InChIKeySJEPUYQCKDTDAP-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
CID 10444794
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
7-phenylbicyclo[4.1.0]hepta-1,3,5-trien-7-ol
CID 87437290
(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
CID 71418523
(1S,4S)-2,3-dimethyl-1,4-diphenylnaphthalene-1,4,5-triol
CID 10522386
2,3,4,5-tetramethyl-6,6-diphenylcyclohexa-2,4-dien-1-one
CID 627423
S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
CID 132992612
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione
CID 22910857
carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638
4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one
CID 134875005

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one (CID 102499423) is 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one is CC1=C(OC(C)(C)C)C(=O)C1(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one?
The InChIKey is SJEPUYQCKDTDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-12(18-14(2,3)4)13(16)15(10,17)11-8-6-5-7-9-11/h5-9,17H,1-4H3.
What are the key properties of 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one?
4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one has a molecular weight of 246.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 102499423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).