8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole

C13H17NO — CID 142420189

IUPAC8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)c1nc2c(o1)C(C)(C)C=CC=C2
InChIInChI=1S/C13H17NO/c1-9(2)12-14-10-7-5-6-8-13(3,4)11(10)15-12/h5-9H,1-4H3
InChIKeySAKZJONWPGVQGK-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.66
Rot. Bonds1

About 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole

8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole (PubChem CID 142420189) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole
PubChem CID142420189
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)c1nc2c(o1)C(C)(C)C=CC=C2
InChIInChI=1S/C13H17NO/c1-9(2)12-14-10-7-5-6-8-13(3,4)11(10)15-12/h5-9H,1-4H3
InChIKeySAKZJONWPGVQGK-UHFFFAOYSA-N
XLogP3.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole?
The IUPAC name of 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole (CID 142420189) is 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole.
What is the SMILES notation for 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole?
The canonical SMILES for 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole is CC(C)c1nc2c(o1)C(C)(C)C=CC=C2.
What is the InChIKey of 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole?
The InChIKey is SAKZJONWPGVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9(2)12-14-10-7-5-6-8-13(3,4)11(10)15-12/h5-9H,1-4H3.
What are the key properties of 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole?
8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole has a molecular weight of 203.28 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-propan-2-ylcyclohepta[d][1,3]oxazole is sourced from PubChem (CID 142420189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).