2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde

C10H10O5 — CID 102396426

IUPAC2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(C)=O)c(O)c1O
InChIInChI=1S/C10H10O5/c1-5(12)8-6(4-11)3-7(15-2)9(13)10(8)14/h3-4,13-14H,1-2H3
InChIKeyNAGNMDSPTSXCBY-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.12
Rot. Bonds3

About 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde

2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde (PubChem CID 102396426) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
PubChem CID102396426
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(C)=O)c(O)c1O
InChIInChI=1S/C10H10O5/c1-5(12)8-6(4-11)3-7(15-2)9(13)10(8)14/h3-4,13-14H,1-2H3
InChIKeyNAGNMDSPTSXCBY-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843
2-acetyl-3-hydroxy-5-methoxybenzaldehyde
CID 176717400
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
2-acetyl-5-methoxy-3-methylbenzaldehyde
CID 171021754
5-amino-2-hydroxy-3-methoxybenzaldehyde
CID 155701195
3-hydroxy-5-methoxy-4-methylphthalaldehyde
CID 86129442
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
2-hydroxy-3-methoxybenzaldehyde
CID 8991
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde?
The IUPAC name of 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde (CID 102396426) is 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde is COc1cc(C=O)c(C(C)=O)c(O)c1O.
What is the InChIKey of 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde?
The InChIKey is NAGNMDSPTSXCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-5(12)8-6(4-11)3-7(15-2)9(13)10(8)14/h3-4,13-14H,1-2H3.
What are the key properties of 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde?
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde has a molecular weight of 210.18 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 102396426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).