4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde

C16H21NO2 — CID 175377299

IUPAC4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
SMILESCCCCc1ccc(C=O)c(C2=NC(C)(C)CO2)c1
InChIInChI=1S/C16H21NO2/c1-4-5-6-12-7-8-13(10-18)14(9-12)15-17-16(2,3)11-19-15/h7-10H,4-6,11H2,1-3H3
InChIKeyJTBQEEZGRUWFSO-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.40
Rot. Bonds5

About 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde

4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde (PubChem CID 175377299) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
PubChem CID175377299
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
SMILESCCCCc1ccc(C=O)c(C2=NC(C)(C)CO2)c1
InChIInChI=1S/C16H21NO2/c1-4-5-6-12-7-8-13(10-18)14(9-12)15-17-16(2,3)11-19-15/h7-10H,4-6,11H2,1-3H3
InChIKeyJTBQEEZGRUWFSO-UHFFFAOYSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-pentylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15327816
2,4-dipentylbenzaldehyde
CID 19008550
4-butyl-2-chlorobenzaldehyde
CID 106659115
5-butyl-2-fluorobenzaldehyde
CID 106659110
6-butyl-2-chloroquinoline-3-carbaldehyde
CID 5019167
2-[4-(4-butylphenyl)butyl]benzaldehyde
CID 19847933
5-butyl-2-(2,5-diformylphenyl)benzonitrile
CID 172852897
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 20625406
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde
CID 12701133
5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde
CID 87221690
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde?
The IUPAC name of 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde (CID 175377299) is 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde.
What is the SMILES notation for 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde?
The canonical SMILES for 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde is CCCCc1ccc(C=O)c(C2=NC(C)(C)CO2)c1.
What is the InChIKey of 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde?
The InChIKey is JTBQEEZGRUWFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-5-6-12-7-8-13(10-18)14(9-12)15-17-16(2,3)11-19-15/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde?
4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde has a molecular weight of 259.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde is sourced from PubChem (CID 175377299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).