3-acetyl-2-methoxybenzaldehyde

C10H10O3 — CID 148697874

IUPAC3-acetyl-2-methoxybenzaldehyde
SMILESCOc1c(C=O)cccc1C(C)=O
InChIInChI=1S/C10H10O3/c1-7(12)9-5-3-4-8(6-11)10(9)13-2/h3-6H,1-2H3
InChIKeyNUTYQAUCSPWUSC-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.71
Rot. Bonds3

About 3-acetyl-2-methoxybenzaldehyde

3-acetyl-2-methoxybenzaldehyde (PubChem CID 148697874) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-acetyl-2-methoxybenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-methoxybenzaldehyde
PubChem CID148697874
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-acetyl-2-methoxybenzaldehyde
SMILESCOc1c(C=O)cccc1C(C)=O
InChIInChI=1S/C10H10O3/c1-7(12)9-5-3-4-8(6-11)10(9)13-2/h3-6H,1-2H3
InChIKeyNUTYQAUCSPWUSC-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-hydroxybenzaldehyde
CID 10975813
3-(3,4-dimethoxybenzoyl)-2-methoxybenzaldehyde
CID 140507897
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
8-acetylnaphthalene-1-carbaldehyde
CID 14613312
2-(3-acetyl-2-methoxyphenyl)acetic acid
CID 175626652
2-(2-acetylphenyl)-4-methoxybenzaldehyde
CID 42645678
2-(2-acetyl-5-methoxyphenyl)benzaldehyde
CID 42645680
1-[3-(fluoromethyl)-2-methoxyphenyl]ethanone
CID 84658415
2-hydroxy-3-methoxybenzaldehyde
CID 8991
2-formylbenzoic acid;methoxymethane
CID 90858085
2-(2-acetylphenyl)-5-methoxybenzaldehyde
CID 42645450
3-(hydroxyiminomethyl)-2-methoxybenzamide
CID 143987330

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methoxybenzaldehyde?
The IUPAC name of 3-acetyl-2-methoxybenzaldehyde (CID 148697874) is 3-acetyl-2-methoxybenzaldehyde.
What is the SMILES notation for 3-acetyl-2-methoxybenzaldehyde?
The canonical SMILES for 3-acetyl-2-methoxybenzaldehyde is COc1c(C=O)cccc1C(C)=O.
What is the InChIKey of 3-acetyl-2-methoxybenzaldehyde?
The InChIKey is NUTYQAUCSPWUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7(12)9-5-3-4-8(6-11)10(9)13-2/h3-6H,1-2H3.
What are the key properties of 3-acetyl-2-methoxybenzaldehyde?
3-acetyl-2-methoxybenzaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methoxybenzaldehyde is sourced from PubChem (CID 148697874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).