3-(2-hydroxy-4,5-dimethylphenyl)butanal

C12H16O2 — CID 117283147

IUPAC3-(2-hydroxy-4,5-dimethylphenyl)butanal
SMILESCc1cc(O)c(C(C)CC=O)cc1C
InChIInChI=1S/C12H16O2/c1-8(4-5-13)11-6-9(2)10(3)7-12(11)14/h5-8,14H,4H2,1-3H3
InChIKeyKBOIRDICBQQXNT-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-hydroxy-4,5-dimethylphenyl)butanal

3-(2-hydroxy-4,5-dimethylphenyl)butanal (PubChem CID 117283147) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(2-hydroxy-4,5-dimethylphenyl)butanal.

Molecular Properties

Compound Name3-(2-hydroxy-4,5-dimethylphenyl)butanal
PubChem CID117283147
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(2-hydroxy-4,5-dimethylphenyl)butanal
SMILESCc1cc(O)c(C(C)CC=O)cc1C
InChIInChI=1S/C12H16O2/c1-8(4-5-13)11-6-9(2)10(3)7-12(11)14/h5-8,14H,4H2,1-3H3
InChIKeyKBOIRDICBQQXNT-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-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal
CID 117294631
3-(2-hydroxy-3,4-dimethylphenyl)butanal
CID 117283131
3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
CID 117335858
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
CID 117345148
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)butanal?
The IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)butanal (CID 117283147) is 3-(2-hydroxy-4,5-dimethylphenyl)butanal.
What is the SMILES notation for 3-(2-hydroxy-4,5-dimethylphenyl)butanal?
The canonical SMILES for 3-(2-hydroxy-4,5-dimethylphenyl)butanal is Cc1cc(O)c(C(C)CC=O)cc1C.
What is the InChIKey of 3-(2-hydroxy-4,5-dimethylphenyl)butanal?
The InChIKey is KBOIRDICBQQXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(4-5-13)11-6-9(2)10(3)7-12(11)14/h5-8,14H,4H2,1-3H3.
What are the key properties of 3-(2-hydroxy-4,5-dimethylphenyl)butanal?
3-(2-hydroxy-4,5-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-4,5-dimethylphenyl)butanal is sourced from PubChem (CID 117283147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).