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

C10H17NO — CID 146290038

IUPAC3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NOC2C1CCCC2(C)C
InChIInChI=1S/C10H17NO/c1-7-8-5-4-6-10(2,3)9(8)12-11-7/h8-9H,4-6H2,1-3H3
InChIKeyGJYLAGJHULICBC-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.59
Rot. Bonds

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

3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole (PubChem CID 146290038) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole.

Molecular Properties

Compound Name3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole
PubChem CID146290038
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole
SMILESCC1=NOC2C1CCCC2(C)C
InChIInChI=1S/C10H17NO/c1-7-8-5-4-6-10(2,3)9(8)12-11-7/h8-9H,4-6H2,1-3H3
InChIKeyGJYLAGJHULICBC-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole?
The IUPAC name of 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole (CID 146290038) is 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole.
What is the SMILES notation for 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole?
The canonical SMILES for 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole is CC1=NOC2C1CCCC2(C)C.
What is the InChIKey of 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole?
The InChIKey is GJYLAGJHULICBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-8-5-4-6-10(2,3)9(8)12-11-7/h8-9H,4-6H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole?
3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole has a molecular weight of 167.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4,5,6,7a-tetrahydro-3aH-1,2-benzoxazole is sourced from PubChem (CID 146290038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).