3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole

C11H19NO — CID 58134969

IUPAC3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
SMILESCC1=NOC2(C)CCCCCC12C
InChIInChI=1S/C11H19NO/c1-9-10(2)7-5-4-6-8-11(10,3)13-12-9/h4-8H2,1-3H3
InChIKeyRPRDXAFTJHESNH-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.12
Rot. Bonds

About 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole

3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole (PubChem CID 58134969) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
PubChem CID58134969
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
SMILESCC1=NOC2(C)CCCCCC12C
InChIInChI=1S/C11H19NO/c1-9-10(2)7-5-4-6-8-11(10,3)13-12-9/h4-8H2,1-3H3
InChIKeyRPRDXAFTJHESNH-UHFFFAOYSA-N
XLogP3.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The IUPAC name of 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole (CID 58134969) is 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The canonical SMILES for 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole is CC1=NOC2(C)CCCCCC12C.
What is the InChIKey of 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The InChIKey is RPRDXAFTJHESNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9-10(2)7-5-4-6-8-11(10,3)13-12-9/h4-8H2,1-3H3.
What are the key properties of 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole has a molecular weight of 181.28 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,8a-trimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 58134969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).