3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine

C16H27NO — CID 167074211

IUPAC3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine
SMILESCCCCCCC(C)N1COC2=C(CCC=C2)C1
InChIInChI=1S/C16H27NO/c1-3-4-5-6-9-14(2)17-12-15-10-7-8-11-16(15)18-13-17/h8,11,14H,3-7,9-10,12-13H2,1-2H3
InChIKeyIVQQDQRYUDEYSK-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.24
Rot. Bonds6

About 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine

3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine (PubChem CID 167074211) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine
PubChem CID167074211
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine
SMILESCCCCCCC(C)N1COC2=C(CCC=C2)C1
InChIInChI=1S/C16H27NO/c1-3-4-5-6-9-14(2)17-12-15-10-7-8-11-16(15)18-13-17/h8,11,14H,3-7,9-10,12-13H2,1-2H3
InChIKeyIVQQDQRYUDEYSK-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine?
The IUPAC name of 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine (CID 167074211) is 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine.
What is the SMILES notation for 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine?
The canonical SMILES for 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine is CCCCCCC(C)N1COC2=C(CCC=C2)C1.
What is the InChIKey of 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine?
The InChIKey is IVQQDQRYUDEYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-6-9-14(2)17-12-15-10-7-8-11-16(15)18-13-17/h8,11,14H,3-7,9-10,12-13H2,1-2H3.
What are the key properties of 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine?
3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine has a molecular weight of 249.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-yl-2,4,5,6-tetrahydro-1,3-benzoxazine is sourced from PubChem (CID 167074211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).