3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal

C12H16O5 — CID 171390673

IUPAC3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal
SMILESCOc1cc(CC(C=O)CO)cc(OC)c1O
InChIInChI=1S/C12H16O5/c1-16-10-4-8(3-9(6-13)7-14)5-11(17-2)12(10)15/h4-6,9,14-15H,3,7H2,1-2H3
InChIKeyHLGXMWKDYRBMBX-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.76
Rot. Bonds6

About 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal

3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal (PubChem CID 171390673) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal.

Molecular Properties

Compound Name3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal
PubChem CID171390673
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal
SMILESCOc1cc(CC(C=O)CO)cc(OC)c1O
InChIInChI=1S/C12H16O5/c1-16-10-4-8(3-9(6-13)7-14)5-11(17-2)12(10)15/h4-6,9,14-15H,3,7H2,1-2H3
InChIKeyHLGXMWKDYRBMBX-UHFFFAOYSA-N
XLogP0.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluoro-3-methoxyphenyl)methyl]butanal
CID 83834776
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
3-ethoxy-4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one
CID 140767261
4-(2-amino-3-hydroxypropyl)-2-iodo-6-methoxyphenol
CID 170891887
4-(chloromethyl)-2,6-dimethoxyphenol
CID 86126298
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
2-hydroxy-3-methoxy-5-(2-oxoethyl)benzaldehyde
CID 89289969
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
4-[(dimethylamino)methyl]-2,6-dimethoxyphenol
CID 10066574
(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
CID 14521029

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal?
The IUPAC name of 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal (CID 171390673) is 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal.
What is the SMILES notation for 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal?
The canonical SMILES for 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal is COc1cc(CC(C=O)CO)cc(OC)c1O.
What is the InChIKey of 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal?
The InChIKey is HLGXMWKDYRBMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-16-10-4-8(3-9(6-13)7-14)5-11(17-2)12(10)15/h4-6,9,14-15H,3,7H2,1-2H3.
What are the key properties of 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal?
3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal has a molecular weight of 240.25 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal is sourced from PubChem (CID 171390673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).