3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole

C24H43NO — CID 86178887

IUPAC3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESCCCCCCCCCCCCCCCCCc1onc2c1CCCC2
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-22-19-17-18-20-23(22)25-26-24/h2-21H2,1H3
InChIKeyJELVCZKKTLGKRO-UHFFFAOYSA-N
MW361.61 g/mol
LogP7.97
Rot. Bonds16

About 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole

3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole (PubChem CID 86178887) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole.

Molecular Properties

Compound Name3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole
PubChem CID86178887
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESCCCCCCCCCCCCCCCCCc1onc2c1CCCC2
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-22-19-17-18-20-23(22)25-26-24/h2-21H2,1H3
InChIKeyJELVCZKKTLGKRO-UHFFFAOYSA-N
XLogP7.97
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 57.97
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

1-(3,5-Dimethyl-4-isoxazolyl)cyclododecanol
CID 3574794
3-ethyl-6-[2-(ethylthio)propyl]-6,7-dihydro-1,2-benzisoxazol-4(5H)-one oxime
CID 5341925
(NZ)-N-[6-(2-ethylsulfanylpropyl)-3-methyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
CID 5806693
3-Methyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 365021
4,5,6,7-Tetrahydro-1,2-benzoxazol-3-ylmethanamine
CID 23006263
3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 5407249
(4Z)-6-[2-(ethylsulfanyl)propyl]-N-hydroxy-3-propyl-6,7-dihydro-1,2-benzoxazol-4(5H)-imine
CID 9566997
3-Cyclohexyl-4-methyl-1,2-oxazol-5-amine
CID 43158311
4,5,6,7-Tetrahydro-1,2-benzoxazole-3-carbaldehyde
CID 14880804
2-[(3,5-Dimethyl-4-isoxazolyl)methyl]cyclohexanone
CID 573494
6,6-Dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 749816
3,6,6-Trimethyl-5,6,7-trihydrobenzo[1,2-c]isoxazol-4-one
CID 792864

Frequently Asked Questions

What is the IUPAC name of 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole?
The IUPAC name of 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole (CID 86178887) is 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole.
What is the SMILES notation for 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole?
The canonical SMILES for 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole is CCCCCCCCCCCCCCCCCc1onc2c1CCCC2.
What is the InChIKey of 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole?
The InChIKey is JELVCZKKTLGKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-22-19-17-18-20-23(22)25-26-24/h2-21H2,1H3.
What are the key properties of 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole?
3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole has a molecular weight of 361.61 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecyl-4,5,6,7-tetrahydro-2,1-benzoxazole is sourced from PubChem (CID 86178887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).