2-acetyl-3-hydroxy-5-methoxybenzaldehyde

C10H10O4 — CID 176717400

IUPAC2-acetyl-3-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(O)c(C(C)=O)c(C=O)c1
InChIInChI=1S/C10H10O4/c1-6(12)10-7(5-11)3-8(14-2)4-9(10)13/h3-5,13H,1-2H3
InChIKeyNYFVMUSVXPVSQI-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.42
Rot. Bonds3

About 2-acetyl-3-hydroxy-5-methoxybenzaldehyde

2-acetyl-3-hydroxy-5-methoxybenzaldehyde (PubChem CID 176717400) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-5-methoxybenzaldehyde
PubChem CID176717400
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-acetyl-3-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(O)c(C(C)=O)c(C=O)c1
InChIInChI=1S/C10H10O4/c1-6(12)10-7(5-11)3-8(14-2)4-9(10)13/h3-5,13H,1-2H3
InChIKeyNYFVMUSVXPVSQI-UHFFFAOYSA-N
XLogP1.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-5-methoxy-3-methylbenzaldehyde
CID 171021754
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde
CID 171032570
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 596815
3-(4-hydroxyphenyl)-2,5-dimethoxybenzaldehyde
CID 15369388
4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
2-acetyl-3-formyl-5-hydroxybenzonitrile
CID 171031228
2-hydroxy-4-methoxy-6-prop-1-en-2-ylbenzaldehyde
CID 176998536

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-5-methoxybenzaldehyde?
The IUPAC name of 2-acetyl-3-hydroxy-5-methoxybenzaldehyde (CID 176717400) is 2-acetyl-3-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 2-acetyl-3-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 2-acetyl-3-hydroxy-5-methoxybenzaldehyde is COc1cc(O)c(C(C)=O)c(C=O)c1.
What is the InChIKey of 2-acetyl-3-hydroxy-5-methoxybenzaldehyde?
The InChIKey is NYFVMUSVXPVSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6(12)10-7(5-11)3-8(14-2)4-9(10)13/h3-5,13H,1-2H3.
What are the key properties of 2-acetyl-3-hydroxy-5-methoxybenzaldehyde?
2-acetyl-3-hydroxy-5-methoxybenzaldehyde has a molecular weight of 194.19 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 176717400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).