3-(2-hydroxy-3,4-dimethylphenyl)butanal

C12H16O2 — CID 117283131

IUPAC3-(2-hydroxy-3,4-dimethylphenyl)butanal
SMILESCc1ccc(C(C)CC=O)c(O)c1C
InChIInChI=1S/C12H16O2/c1-8-4-5-11(9(2)6-7-13)12(14)10(8)3/h4-5,7,9,14H,6H2,1-3H3
InChIKeyKPJZGWYLISTXQD-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-hydroxy-3,4-dimethylphenyl)butanal

3-(2-hydroxy-3,4-dimethylphenyl)butanal (PubChem CID 117283131) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(2-hydroxy-3,4-dimethylphenyl)butanal.

Molecular Properties

Compound Name3-(2-hydroxy-3,4-dimethylphenyl)butanal
PubChem CID117283131
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(2-hydroxy-3,4-dimethylphenyl)butanal
SMILESCc1ccc(C(C)CC=O)c(O)c1C
InChIInChI=1S/C12H16O2/c1-8-4-5-11(9(2)6-7-13)12(14)10(8)3/h4-5,7,9,14H,6H2,1-3H3
InChIKeyKPJZGWYLISTXQD-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal
CID 117342881
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
CID 117303425
2-(2-hydroxy-3,4-dimethylphenyl)propanoic acid
CID 83878748
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal
CID 117338481
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
CID 117282912
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,4-dimethylphenyl)butanal?
The IUPAC name of 3-(2-hydroxy-3,4-dimethylphenyl)butanal (CID 117283131) is 3-(2-hydroxy-3,4-dimethylphenyl)butanal.
What is the SMILES notation for 3-(2-hydroxy-3,4-dimethylphenyl)butanal?
The canonical SMILES for 3-(2-hydroxy-3,4-dimethylphenyl)butanal is Cc1ccc(C(C)CC=O)c(O)c1C.
What is the InChIKey of 3-(2-hydroxy-3,4-dimethylphenyl)butanal?
The InChIKey is KPJZGWYLISTXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-4-5-11(9(2)6-7-13)12(14)10(8)3/h4-5,7,9,14H,6H2,1-3H3.
What are the key properties of 3-(2-hydroxy-3,4-dimethylphenyl)butanal?
3-(2-hydroxy-3,4-dimethylphenyl)butanal has a molecular weight of 192.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,4-dimethylphenyl)butanal is sourced from PubChem (CID 117283131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).