2-hydroxy-2-methyl-4-phenylbutanal

C11H14O2 — CID 10241365

IUPAC2-hydroxy-2-methyl-4-phenylbutanal
SMILESCC(O)(C=O)CCc1ccccc1
InChIInChI=1S/C11H14O2/c1-11(13,9-12)8-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyJTGBTQAGENSIKB-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.57
Rot. Bonds4

About 2-hydroxy-2-methyl-4-phenylbutanal

2-hydroxy-2-methyl-4-phenylbutanal (PubChem CID 10241365) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-4-phenylbutanal.

Molecular Properties

Compound Name2-hydroxy-2-methyl-4-phenylbutanal
PubChem CID10241365
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-hydroxy-2-methyl-4-phenylbutanal
SMILESCC(O)(C=O)CCc1ccccc1
InChIInChI=1S/C11H14O2/c1-11(13,9-12)8-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyJTGBTQAGENSIKB-UHFFFAOYSA-N
XLogP1.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-methyl-4-phenylbutanal
CID 105446188
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
2-(4-fluorophenyl)-4-phenylbutan-2-ol
CID 54919518
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
3-methylpentan-3-ol;2-methyl-4-phenylbutan-2-ol
CID 69277375
N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-4-phenylbutanal?
The IUPAC name of 2-hydroxy-2-methyl-4-phenylbutanal (CID 10241365) is 2-hydroxy-2-methyl-4-phenylbutanal.
What is the SMILES notation for 2-hydroxy-2-methyl-4-phenylbutanal?
The canonical SMILES for 2-hydroxy-2-methyl-4-phenylbutanal is CC(O)(C=O)CCc1ccccc1.
What is the InChIKey of 2-hydroxy-2-methyl-4-phenylbutanal?
The InChIKey is JTGBTQAGENSIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(13,9-12)8-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3.
What are the key properties of 2-hydroxy-2-methyl-4-phenylbutanal?
2-hydroxy-2-methyl-4-phenylbutanal has a molecular weight of 178.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-4-phenylbutanal is sourced from PubChem (CID 10241365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).