3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane

C17H27NO2 — CID 142247334

IUPAC3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane
SMILESCC.CCCc1c(O)ccc2c(CC(C)(C)C)noc12
InChIInChI=1S/C15H21NO2.C2H6/c1-5-6-11-13(17)8-7-10-12(9-15(2,3)4)16-18-14(10)11;1-2/h7-8,17H,5-6,9H2,1-4H3;1-2H3
InChIKeySRNIAJUSJMFWJT-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.10
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane

3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane (PubChem CID 142247334) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane
PubChem CID142247334
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane
SMILESCC.CCCc1c(O)ccc2c(CC(C)(C)C)noc12
InChIInChI=1S/C15H21NO2.C2H6/c1-5-6-11-13(17)8-7-10-12(9-15(2,3)4)16-18-14(10)11;1-2/h7-8,17H,5-6,9H2,1-4H3;1-2H3
InChIKeySRNIAJUSJMFWJT-UHFFFAOYSA-N
XLogP5.10
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane?
The IUPAC name of 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane (CID 142247334) is 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane?
The canonical SMILES for 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane is CC.CCCc1c(O)ccc2c(CC(C)(C)C)noc12.
What is the InChIKey of 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane?
The InChIKey is SRNIAJUSJMFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C2H6/c1-5-6-11-13(17)8-7-10-12(9-15(2,3)4)16-18-14(10)11;1-2/h7-8,17H,5-6,9H2,1-4H3;1-2H3.
What are the key properties of 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane?
3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane has a molecular weight of 277.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane is sourced from PubChem (CID 142247334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).