4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one

C14H18O3 — CID 174967352

IUPAC4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(O)Cc1ccc(CCO)cc1
InChIInChI=1S/C14H18O3/c1-3-13(16)14(2,17)10-12-6-4-11(5-7-12)8-9-15/h3-7,15,17H,1,8-10H2,2H3
InChIKeyZZIJKWXSSSSXOM-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.27
Rot. Bonds6

About 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one

4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one (PubChem CID 174967352) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one
PubChem CID174967352
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(O)Cc1ccc(CCO)cc1
InChIInChI=1S/C14H18O3/c1-3-13(16)14(2,17)10-12-6-4-11(5-7-12)8-9-15/h3-7,15,17H,1,8-10H2,2H3
InChIKeyZZIJKWXSSSSXOM-UHFFFAOYSA-N
XLogP1.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate
CID 174408974
4-(2-hydroxyethyl)benzoic acid
CID 506062
3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 114834276
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
CID 115112927
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-[4-(2,3,3-trimethylbutan-2-yl)phenyl]ethanol
CID 175167761
2-phenylethanol;propanoic acid
CID 70495468
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 3295905
[1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-oxo-4-prop-2-enoyloxypentan-2-yl] prop-2-enoate
CID 141253649

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one?
The IUPAC name of 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one (CID 174967352) is 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one?
The canonical SMILES for 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one is C=CC(=O)C(C)(O)Cc1ccc(CCO)cc1.
What is the InChIKey of 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one?
The InChIKey is ZZIJKWXSSSSXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-13(16)14(2,17)10-12-6-4-11(5-7-12)8-9-15/h3-7,15,17H,1,8-10H2,2H3.
What are the key properties of 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one?
4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one has a molecular weight of 234.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one is sourced from PubChem (CID 174967352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).