2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde

C12H12O4 — CID 71525112

IUPAC2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde
SMILESCC(=O)[C@H](O)/C=C/c1cccc(O)c1C=O
InChIInChI=1S/C12H12O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-7,11,15-16H,1H3/b6-5+/t11-/m1/s1
InChIKeyAJMJOQGZUSNZAA-MVIFTORASA-N
MW220.22 g/mol
LogP1.17
Rot. Bonds4

About 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde

2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde (PubChem CID 71525112) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde
PubChem CID71525112
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde
SMILESCC(=O)[C@H](O)/C=C/c1cccc(O)c1C=O
InChIInChI=1S/C12H12O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-7,11,15-16H,1H3/b6-5+/t11-/m1/s1
InChIKeyAJMJOQGZUSNZAA-MVIFTORASA-N
XLogP1.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.17
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

2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716
2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
CID 170497308
2-(4-aminobut-1-enyl)-6-hydroxybenzaldehyde
CID 170486809
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
2-hydroxy-6-[(1E,3E)-7-hydroxyundeca-1,3-dienyl]benzaldehyde
CID 171118921
2,6-dihydroxybenzaldehyde;formaldehyde
CID 158378810
3-(2-formyl-6-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 88526652
2-hydroxy-6-propan-2-ylbenzaldehyde
CID 45096217
2,3-dihydroxybenzaldehyde
CID 159243971
2-hydroxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817732
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
CID 171861908

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde (CID 71525112) is 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde is CC(=O)[C@H](O)/C=C/c1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde?
The InChIKey is AJMJOQGZUSNZAA-MVIFTORASA-N. The full InChI is InChI=1S/C12H12O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-7,11,15-16H,1H3/b6-5+/t11-/m1/s1.
What are the key properties of 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde?
2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde has a molecular weight of 220.22 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(E,3R)-3-hydroxy-4-oxopent-1-enyl]benzaldehyde is sourced from PubChem (CID 71525112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).