4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal

C11H14O3 — CID 10899506

IUPAC4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal
SMILESO=CC(CO)C(CO)c1ccccc1
InChIInChI=1S/C11H14O3/c12-6-10(7-13)11(8-14)9-4-2-1-3-5-9/h1-6,10-11,13-14H,7-8H2
InChIKeySXKIULBEVVXDIH-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.57
Rot. Bonds5

About 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal

4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal (PubChem CID 10899506) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal.

Molecular Properties

Compound Name4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal
PubChem CID10899506
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal
SMILESO=CC(CO)C(CO)c1ccccc1
InChIInChI=1S/C11H14O3/c12-6-10(7-13)11(8-14)9-4-2-1-3-5-9/h1-6,10-11,13-14H,7-8H2
InChIKeySXKIULBEVVXDIH-UHFFFAOYSA-N
XLogP0.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-diphenylpentane-1,5-diol
CID 102125969
(2R,3S)-2,3-dibromo-3-phenylpropan-1-ol
CID 11300855
(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
CID 101238373
2-ethyl-4-hydroxy-3-phenylbutanoic acid
CID 57232329
2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal
CID 129306742
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
4,4-dimethyl-2-phenylpentane-1,3-diol
CID 91566157
(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
2-benzyl-3-phenylbutanedial
CID 175505778
(2R,3S)-5-oxo-2,3-diphenylpentanoic acid
CID 162406136
2-methyl-3,4-diphenylbutanal
CID 155047824
(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
CID 15235480

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal?
The IUPAC name of 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal (CID 10899506) is 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal.
What is the SMILES notation for 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal?
The canonical SMILES for 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal is O=CC(CO)C(CO)c1ccccc1.
What is the InChIKey of 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal?
The InChIKey is SXKIULBEVVXDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-6-10(7-13)11(8-14)9-4-2-1-3-5-9/h1-6,10-11,13-14H,7-8H2.
What are the key properties of 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal?
4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal has a molecular weight of 194.23 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal is sourced from PubChem (CID 10899506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).