3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde

C12H14O3 — CID 88651985

IUPAC3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde
SMILESCc1ccc(O)c(CCCC=O)c1C=O
InChIInChI=1S/C12H14O3/c1-9-5-6-12(15)10(11(9)8-14)4-2-3-7-13/h5-8,15H,2-4H2,1H3
InChIKeyYTGWVUFHTFTCFC-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.03
Rot. Bonds5

About 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde

3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde (PubChem CID 88651985) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde
PubChem CID88651985
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde
SMILESCc1ccc(O)c(CCCC=O)c1C=O
InChIInChI=1S/C12H14O3/c1-9-5-6-12(15)10(11(9)8-14)4-2-3-7-13/h5-8,15H,2-4H2,1H3
InChIKeyYTGWVUFHTFTCFC-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde?
The IUPAC name of 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde (CID 88651985) is 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde.
What is the SMILES notation for 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde?
The canonical SMILES for 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde is Cc1ccc(O)c(CCCC=O)c1C=O.
What is the InChIKey of 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde?
The InChIKey is YTGWVUFHTFTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-5-6-12(15)10(11(9)8-14)4-2-3-7-13/h5-8,15H,2-4H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde?
3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-(4-oxobutyl)benzaldehyde is sourced from PubChem (CID 88651985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).