2-hydroxy-4-phenylmethoxybutanal

C11H14O3 — CID 130035859

IUPAC2-hydroxy-4-phenylmethoxybutanal
SMILESO=CC(O)CCOCc1ccccc1
InChIInChI=1S/C11H14O3/c12-8-11(13)6-7-14-9-10-4-2-1-3-5-10/h1-5,8,11,13H,6-7,9H2
InChIKeyMBNZWMLXHMPOTO-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.15
Rot. Bonds6

About 2-hydroxy-4-phenylmethoxybutanal

2-hydroxy-4-phenylmethoxybutanal (PubChem CID 130035859) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-hydroxy-4-phenylmethoxybutanal.

Molecular Properties

Compound Name2-hydroxy-4-phenylmethoxybutanal
PubChem CID130035859
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-hydroxy-4-phenylmethoxybutanal
SMILESO=CC(O)CCOCc1ccccc1
InChIInChI=1S/C11H14O3/c12-8-11(13)6-7-14-9-10-4-2-1-3-5-10/h1-5,8,11,13H,6-7,9H2
InChIKeyMBNZWMLXHMPOTO-UHFFFAOYSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
[(2R)-1-oxo-4-phenylmethoxybutan-2-yl] formate
CID 10922089
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-ol
CID 10491564
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
[(3R)-3-fluoro-3-iodopropoxy]methylbenzene
CID 125475539
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phenylmethoxybutanal?
The IUPAC name of 2-hydroxy-4-phenylmethoxybutanal (CID 130035859) is 2-hydroxy-4-phenylmethoxybutanal.
What is the SMILES notation for 2-hydroxy-4-phenylmethoxybutanal?
The canonical SMILES for 2-hydroxy-4-phenylmethoxybutanal is O=CC(O)CCOCc1ccccc1.
What is the InChIKey of 2-hydroxy-4-phenylmethoxybutanal?
The InChIKey is MBNZWMLXHMPOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-8-11(13)6-7-14-9-10-4-2-1-3-5-10/h1-5,8,11,13H,6-7,9H2.
What are the key properties of 2-hydroxy-4-phenylmethoxybutanal?
2-hydroxy-4-phenylmethoxybutanal has a molecular weight of 194.23 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenylmethoxybutanal is sourced from PubChem (CID 130035859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).