2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde

C9H10O4 — CID 87549008

IUPAC2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc(CC=O)c(O)c1O
InChIInChI=1S/C9H10O4/c1-13-7-3-2-6(4-5-10)8(11)9(7)12/h2-3,5,11-12H,4H2,1H3
InChIKeyTUVUHSRTWMUHMB-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.85
Rot. Bonds3

About 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde

2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde (PubChem CID 87549008) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde
PubChem CID87549008
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc(CC=O)c(O)c1O
InChIInChI=1S/C9H10O4/c1-13-7-3-2-6(4-5-10)8(11)9(7)12/h2-3,5,11-12H,4H2,1H3
InChIKeyTUVUHSRTWMUHMB-UHFFFAOYSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(3-fluoro-2-hydroxy-4-methoxyphenyl)propanal
CID 117287722
2-(4,6-dimethoxynaphthalen-1-yl)acetaldehyde
CID 57172465
2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
CID 174050388
2-(3-ethyl-2,4-dihydroxyphenyl)acetaldehyde
CID 87795646
2-(4-amino-2-hydroxy-3-methylphenyl)acetaldehyde
CID 87795726
2-(3-methoxy-2-methylphenyl)acetaldehyde
CID 144630578
2-(4-ethyl-3-methoxyphenyl)acetaldehyde
CID 87726186
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
6-ethyl-2-hydroxy-3-methoxybenzoic acid
CID 84666719
2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde
CID 54348783
2-hydroxy-3-methoxy-5-(2-oxoethyl)benzaldehyde
CID 89289969

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde (CID 87549008) is 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde is COc1ccc(CC=O)c(O)c1O.
What is the InChIKey of 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde?
The InChIKey is TUVUHSRTWMUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-7-3-2-6(4-5-10)8(11)9(7)12/h2-3,5,11-12H,4H2,1H3.
What are the key properties of 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde?
2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde has a molecular weight of 182.17 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 87549008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).