3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole

C10H17NO — CID 58134895

IUPAC3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC1=NOC2(C)CCCCC12C
InChIInChI=1S/C10H17NO/c1-8-9(2)6-4-5-7-10(9,3)12-11-8/h4-7H2,1-3H3
InChIKeyCFYPZBMEZNOUOB-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.73
Rot. Bonds

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

3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 58134895) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID58134895
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC1=NOC2(C)CCCCC12C
InChIInChI=1S/C10H17NO/c1-8-9(2)6-4-5-7-10(9,3)12-11-8/h4-7H2,1-3H3
InChIKeyCFYPZBMEZNOUOB-UHFFFAOYSA-N
XLogP2.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 58134895) is 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole is CC1=NOC2(C)CCCCC12C.
What is the InChIKey of 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is CFYPZBMEZNOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8-9(2)6-4-5-7-10(9,3)12-11-8/h4-7H2,1-3H3.
What are the key properties of 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 167.25 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,7a-trimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 58134895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).