2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol

C16H25NO3 — CID 19864945

IUPAC2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol
SMILESCC(CCCC(C)(C)c1ccccc1O)CC[N+](=O)[O-]
InChIInChI=1S/C16H25NO3/c1-13(10-12-17(19)20)7-6-11-16(2,3)14-8-4-5-9-15(14)18/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3
InChIKeyLSABSOSCNCKWTK-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.14
Rot. Bonds8

About 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol

2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol (PubChem CID 19864945) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol.

Molecular Properties

Compound Name2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol
PubChem CID19864945
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol
SMILESCC(CCCC(C)(C)c1ccccc1O)CC[N+](=O)[O-]
InChIInChI=1S/C16H25NO3/c1-13(10-12-17(19)20)7-6-11-16(2,3)14-8-4-5-9-15(14)18/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3
InChIKeyLSABSOSCNCKWTK-UHFFFAOYSA-N
XLogP4.14
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol?
The IUPAC name of 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol (CID 19864945) is 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol.
What is the SMILES notation for 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol?
The canonical SMILES for 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol is CC(CCCC(C)(C)c1ccccc1O)CC[N+](=O)[O-].
What is the InChIKey of 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol?
The InChIKey is LSABSOSCNCKWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(10-12-17(19)20)7-6-11-16(2,3)14-8-4-5-9-15(14)18/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3.
What are the key properties of 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol?
2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol has a molecular weight of 279.38 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol is sourced from PubChem (CID 19864945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).