2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole

C18H27NO — CID 10378605

IUPAC2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCCC(C)c1ccccc1C1=NC(C)(C)CO1
InChIInChI=1S/C18H27NO/c1-5-6-7-10-14(2)15-11-8-9-12-16(15)17-19-18(3,4)13-20-17/h8-9,11-12,14H,5-7,10,13H2,1-4H3
InChIKeyAOCDSLNGFUNGCL-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.93
Rot. Bonds6

About 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 10378605) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID10378605
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCCC(C)c1ccccc1C1=NC(C)(C)CO1
InChIInChI=1S/C18H27NO/c1-5-6-7-10-14(2)15-11-8-9-12-16(15)17-19-18(3,4)13-20-17/h8-9,11-12,14H,5-7,10,13H2,1-4H3
InChIKeyAOCDSLNGFUNGCL-UHFFFAOYSA-N
XLogP4.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butyl-3-methylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14197394
4,4-dimethyl-2-naphthalen-1-yl-5H-1,3-oxazole
CID 4299365
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-bromo-2-heptan-2-ylbenzene
CID 59216916
1-methyl-2-octan-2-ylbenzene
CID 86190056
2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole
CID 13410462
4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-5H-1,3-oxazole
CID 688301
2-(2-bromo-4-pentylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15327816
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline
CID 123646075
2-(2-hexan-2-ylphenyl)-1-methyl-5,6-dihydro-1H-indene
CID 143571508
4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
CID 175377299

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 10378605) is 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole is CCCCCC(C)c1ccccc1C1=NC(C)(C)CO1.
What is the InChIKey of 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is AOCDSLNGFUNGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-6-7-10-14(2)15-11-8-9-12-16(15)17-19-18(3,4)13-20-17/h8-9,11-12,14H,5-7,10,13H2,1-4H3.
What are the key properties of 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 273.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 10378605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).