3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane

C13H27NO — CID 153380643

IUPAC3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane
SMILESCC.CC.CC1=NOC2(C)CCCCC12
InChIInChI=1S/C9H15NO.2C2H6/c1-7-8-5-3-4-6-9(8,2)11-10-7;2*1-2/h8H,3-6H2,1-2H3;2*1-2H3
InChIKeyAOWLDOZPMHFCBA-UHFFFAOYSA-N
MW213.36 g/mol
LogP4.39
Rot. Bonds

About 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane

3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane (PubChem CID 153380643) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane.

Molecular Properties

Compound Name3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane
PubChem CID153380643
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane
SMILESCC.CC.CC1=NOC2(C)CCCCC12
InChIInChI=1S/C9H15NO.2C2H6/c1-7-8-5-3-4-6-9(8,2)11-10-7;2*1-2/h8H,3-6H2,1-2H3;2*1-2H3
InChIKeyAOWLDOZPMHFCBA-UHFFFAOYSA-N
XLogP4.39
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane?
The IUPAC name of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane (CID 153380643) is 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane.
What is the SMILES notation for 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane?
The canonical SMILES for 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane is CC.CC.CC1=NOC2(C)CCCCC12.
What is the InChIKey of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane?
The InChIKey is AOWLDOZPMHFCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.2C2H6/c1-7-8-5-3-4-6-9(8,2)11-10-7;2*1-2/h8H,3-6H2,1-2H3;2*1-2H3.
What are the key properties of 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane?
3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane has a molecular weight of 213.36 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole;ethane is sourced from PubChem (CID 153380643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).