4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one

C17H22O3 — CID 10061911

IUPAC4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCC(C)C1(O)C(=O)C(c2ccccc2)=C1OC(C)C
InChIInChI=1S/C17H22O3/c1-5-12(4)17(19)15(18)14(16(17)20-11(2)3)13-9-7-6-8-10-13/h6-12,19H,5H2,1-4H3
InChIKeySGEZXSXGPZPXCO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.18
Rot. Bonds5

About 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one

4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 10061911) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID10061911
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCC(C)C1(O)C(=O)C(c2ccccc2)=C1OC(C)C
InChIInChI=1S/C17H22O3/c1-5-12(4)17(19)15(18)14(16(17)20-11(2)3)13-9-7-6-8-10-13/h6-12,19H,5H2,1-4H3
InChIKeySGEZXSXGPZPXCO-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 132937787
4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10621573
4,4-dichloro-3-ethyl-2-phenylcyclobut-2-en-1-one
CID 134894289
2-butan-2-yl-4-phenyl-3-propan-2-yloxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10566011
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
(5S)-5-ethyl-5-hydroxy-3-methyl-2-phenylcyclopent-2-en-1-one
CID 132501242
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
3-hydroxy-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110581253
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
CID 132515194
2-butan-2-yl-2-pentan-3-ylindene-1,3-dione
CID 144627874
4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one
CID 101083400

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 10061911) is 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one is CCC(C)C1(O)C(=O)C(c2ccccc2)=C1OC(C)C.
What is the InChIKey of 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is SGEZXSXGPZPXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-5-12(4)17(19)15(18)14(16(17)20-11(2)3)13-9-7-6-8-10-13/h6-12,19H,5H2,1-4H3.
What are the key properties of 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 10061911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).