3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid

C13H16O5 — CID 117383577

IUPAC3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C=O)c(C(C)(C)CC(=O)O)cc1O
InChIInChI=1S/C13H16O5/c1-13(2,6-12(16)17)9-5-10(15)11(18-3)4-8(9)7-14/h4-5,7,15H,6H2,1-3H3,(H,16,17)
InChIKeyKSXBVAWQKNZNDB-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.97
Rot. Bonds5

About 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid

3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 117383577) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
PubChem CID117383577
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C=O)c(C(C)(C)CC(=O)O)cc1O
InChIInChI=1S/C13H16O5/c1-13(2,6-12(16)17)9-5-10(15)11(18-3)4-8(9)7-14/h4-5,7,15H,6H2,1-3H3,(H,16,17)
InChIKeyKSXBVAWQKNZNDB-UHFFFAOYSA-N
XLogP1.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopropan-2-yl)-4-hydroxy-5-methoxybenzaldehyde
CID 117298714
2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde
CID 117349264
3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid
CID 117314279
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
CID 90730057
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340
2-(5-hydroxy-4-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423410
3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid
CID 117492377
4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde
CID 117286677
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid (CID 117383577) is 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid is COc1cc(C=O)c(C(C)(C)CC(=O)O)cc1O.
What is the InChIKey of 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is KSXBVAWQKNZNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(2,6-12(16)17)9-5-10(15)11(18-3)4-8(9)7-14/h4-5,7,15H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid?
3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117383577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).