3,4-dihydroxy-2-phenylmethoxybutanal

C11H14O4 — CID 174530051

IUPAC3,4-dihydroxy-2-phenylmethoxybutanal
SMILESO=CC(OCc1ccccc1)C(O)CO
InChIInChI=1S/C11H14O4/c12-6-10(14)11(7-13)15-8-9-4-2-1-3-5-9/h1-5,7,10-12,14H,6,8H2
InChIKeyNVRABHQCFNLHMC-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.12
Rot. Bonds6

About 3,4-dihydroxy-2-phenylmethoxybutanal

3,4-dihydroxy-2-phenylmethoxybutanal (PubChem CID 174530051) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3,4-dihydroxy-2-phenylmethoxybutanal.

Molecular Properties

Compound Name3,4-dihydroxy-2-phenylmethoxybutanal
PubChem CID174530051
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3,4-dihydroxy-2-phenylmethoxybutanal
SMILESO=CC(OCc1ccccc1)C(O)CO
InChIInChI=1S/C11H14O4/c12-6-10(14)11(7-13)15-8-9-4-2-1-3-5-9/h1-5,7,10-12,14H,6,8H2
InChIKeyNVRABHQCFNLHMC-UHFFFAOYSA-N
XLogP0.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
CID 15235480
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal
CID 102041193
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-phenylmethoxybutanal?
The IUPAC name of 3,4-dihydroxy-2-phenylmethoxybutanal (CID 174530051) is 3,4-dihydroxy-2-phenylmethoxybutanal.
What is the SMILES notation for 3,4-dihydroxy-2-phenylmethoxybutanal?
The canonical SMILES for 3,4-dihydroxy-2-phenylmethoxybutanal is O=CC(OCc1ccccc1)C(O)CO.
What is the InChIKey of 3,4-dihydroxy-2-phenylmethoxybutanal?
The InChIKey is NVRABHQCFNLHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c12-6-10(14)11(7-13)15-8-9-4-2-1-3-5-9/h1-5,7,10-12,14H,6,8H2.
What are the key properties of 3,4-dihydroxy-2-phenylmethoxybutanal?
3,4-dihydroxy-2-phenylmethoxybutanal has a molecular weight of 210.23 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-phenylmethoxybutanal is sourced from PubChem (CID 174530051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).