3-hydroxy-2-methyl-3-phenylbutanal

C11H14O2 — CID 140584728

IUPAC3-hydroxy-2-methyl-3-phenylbutanal
SMILESCC(C=O)C(C)(O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-9(8-12)11(2,13)10-6-4-3-5-7-10/h3-9,13H,1-2H3
InChIKeyKQFNIHOLFXMARX-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.73
Rot. Bonds3

About 3-hydroxy-2-methyl-3-phenylbutanal

3-hydroxy-2-methyl-3-phenylbutanal (PubChem CID 140584728) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-phenylbutanal.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-phenylbutanal
PubChem CID140584728
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-hydroxy-2-methyl-3-phenylbutanal
SMILESCC(C=O)C(C)(O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-9(8-12)11(2,13)10-6-4-3-5-7-10/h3-9,13H,1-2H3
InChIKeyKQFNIHOLFXMARX-UHFFFAOYSA-N
XLogP1.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.73
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

(E,2S,3S)-3-methyl-2-phenylhex-4-en-2-ol
CID 10583846
4-hydroxy-2-methyl-3-oxo-4-phenylpentanal
CID 175067613
2-hydroxy-3-methyl-2-phenylbutanal
CID 12859212
(2R,3R)-3-(methylamino)-2-phenylbutan-2-ol
CID 89263226
3-methyl-2-phenylpentan-2-ol
CID 13024634
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
2-fluoro-3-hydroxy-3-phenylbutanoic acid
CID 79367352
2-phenyl-3-(propan-2-ylamino)butan-2-ol;hydrochloride
CID 117068774
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
(E,2R,3R)-2-phenylhex-4-ene-2,3-diol
CID 102188552
(2R,3R)-4-(dimethylamino)-3-methyl-2-phenylbutan-2-ol
CID 14962367

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-phenylbutanal?
The IUPAC name of 3-hydroxy-2-methyl-3-phenylbutanal (CID 140584728) is 3-hydroxy-2-methyl-3-phenylbutanal.
What is the SMILES notation for 3-hydroxy-2-methyl-3-phenylbutanal?
The canonical SMILES for 3-hydroxy-2-methyl-3-phenylbutanal is CC(C=O)C(C)(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-methyl-3-phenylbutanal?
The InChIKey is KQFNIHOLFXMARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(8-12)11(2,13)10-6-4-3-5-7-10/h3-9,13H,1-2H3.
What are the key properties of 3-hydroxy-2-methyl-3-phenylbutanal?
3-hydroxy-2-methyl-3-phenylbutanal has a molecular weight of 178.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-phenylbutanal is sourced from PubChem (CID 140584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).