4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol

C20H24O3 — CID 174703224

IUPAC4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol
SMILESCC(C)(O)Cc1ccccc1.O=C(CC=CO)c1ccccc1
InChIInChI=1S/C10H10O2.C10H14O/c11-8-4-7-10(12)9-5-2-1-3-6-9;1-10(2,11)8-9-6-4-3-5-7-9/h1-6,8,11H,7H2;3-7,11H,8H2,1-2H3
InChIKeyWKMJOOZSIDGRPI-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.33
Rot. Bonds5

About 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol

4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol (PubChem CID 174703224) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol.

Molecular Properties

Compound Name4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol
PubChem CID174703224
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol
SMILESCC(C)(O)Cc1ccccc1.O=C(CC=CO)c1ccccc1
InChIInChI=1S/C10H10O2.C10H14O/c11-8-4-7-10(12)9-5-2-1-3-6-9;1-10(2,11)8-9-6-4-3-5-7-9/h1-6,8,11H,7H2;3-7,11H,8H2,1-2H3
InChIKeyWKMJOOZSIDGRPI-UHFFFAOYSA-N
XLogP4.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid
CID 117109001
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol
CID 175342063
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
benzoic acid;ethylbenzene;formic acid
CID 141050688
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol?
The IUPAC name of 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol (CID 174703224) is 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol.
What is the SMILES notation for 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol?
The canonical SMILES for 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol is CC(C)(O)Cc1ccccc1.O=C(CC=CO)c1ccccc1.
What is the InChIKey of 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol?
The InChIKey is WKMJOOZSIDGRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C10H14O/c11-8-4-7-10(12)9-5-2-1-3-6-9;1-10(2,11)8-9-6-4-3-5-7-9/h1-6,8,11H,7H2;3-7,11H,8H2,1-2H3.
What are the key properties of 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol?
4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol has a molecular weight of 312.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol is sourced from PubChem (CID 174703224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).