4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid

C13H18O5 — CID 134284747

IUPAC4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.COc1cc(C=O)ccc1O
InChIInChI=1S/C8H8O3.C5H10O2/c1-11-8-4-6(5-9)2-3-7(8)10;1-4(2)3-5(6)7/h2-5,10H,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyPXMSYTSAVLMYOV-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.33
Rot. Bonds4

About 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid

4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid (PubChem CID 134284747) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
PubChem CID134284747
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.COc1cc(C=O)ccc1O
InChIInChI=1S/C8H8O3.C5H10O2/c1-11-8-4-6(5-9)2-3-7(8)10;1-4(2)3-5(6)7/h2-5,10H,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyPXMSYTSAVLMYOV-UHFFFAOYSA-N
XLogP2.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.33
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

4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
CID 130345281
CID 130345281
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
4-ethoxyaniline;4-hydroxy-3-methoxybenzaldehyde;propanoic acid
CID 88605667
furan;4-hydroxy-3-methoxybenzaldehyde
CID 174443799
3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 88545845
4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
CID 163996299

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid?
The IUPAC name of 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid (CID 134284747) is 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid.
What is the SMILES notation for 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid?
The canonical SMILES for 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid is CC(C)CC(=O)O.COc1cc(C=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid?
The InChIKey is PXMSYTSAVLMYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C5H10O2/c1-11-8-4-6(5-9)2-3-7(8)10;1-4(2)3-5(6)7/h2-5,10H,1H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid?
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid is sourced from PubChem (CID 134284747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).