2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole

C22H39NO — CID 91705170

IUPAC2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(CCCCCCCCCCCCC2C=CCC2)=N1
InChIInChI=1S/C22H39NO/c1-22(2)19-24-21(23-22)18-12-10-8-6-4-3-5-7-9-11-15-20-16-13-14-17-20/h13,16,20H,3-12,14-15,17-19H2,1-2H3
InChIKeyIKFBFTUIANHMSZ-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.84
Rot. Bonds13

About 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole

2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 91705170) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID91705170
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(CCCCCCCCCCCCC2C=CCC2)=N1
InChIInChI=1S/C22H39NO/c1-22(2)19-24-21(23-22)18-12-10-8-6-4-3-5-7-9-11-15-20-16-13-14-17-20/h13,16,20H,3-12,14-15,17-19H2,1-2H3
InChIKeyIKFBFTUIANHMSZ-UHFFFAOYSA-N
XLogP6.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole (CID 91705170) is 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(CCCCCCCCCCCCC2C=CCC2)=N1.
What is the InChIKey of 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is IKFBFTUIANHMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-22(2)19-24-21(23-22)18-12-10-8-6-4-3-5-7-9-11-15-20-16-13-14-17-20/h13,16,20H,3-12,14-15,17-19H2,1-2H3.
What are the key properties of 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 333.56 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 91705170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).