2,6-dimethyl-9-nitrodecane-2,8-diol

C12H25NO4 — CID 11770747

IUPAC2,6-dimethyl-9-nitrodecane-2,8-diol
SMILESCC(CCCC(C)(C)O)CC(O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H25NO4/c1-9(6-5-7-12(3,4)15)8-11(14)10(2)13(16)17/h9-11,14-15H,5-8H2,1-4H3
InChIKeyXERGRRAHAJSUTB-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.98
Rot. Bonds8

About 2,6-dimethyl-9-nitrodecane-2,8-diol

2,6-dimethyl-9-nitrodecane-2,8-diol (PubChem CID 11770747) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 2,6-dimethyl-9-nitrodecane-2,8-diol.

Molecular Properties

Compound Name2,6-dimethyl-9-nitrodecane-2,8-diol
PubChem CID11770747
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name2,6-dimethyl-9-nitrodecane-2,8-diol
SMILESCC(CCCC(C)(C)O)CC(O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H25NO4/c1-9(6-5-7-12(3,4)15)8-11(14)10(2)13(16)17/h9-11,14-15H,5-8H2,1-4H3
InChIKeyXERGRRAHAJSUTB-UHFFFAOYSA-N
XLogP1.98
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,6-dimethyl-9-nitrodecane-2,8-diol?
The IUPAC name of 2,6-dimethyl-9-nitrodecane-2,8-diol (CID 11770747) is 2,6-dimethyl-9-nitrodecane-2,8-diol.
What is the SMILES notation for 2,6-dimethyl-9-nitrodecane-2,8-diol?
The canonical SMILES for 2,6-dimethyl-9-nitrodecane-2,8-diol is CC(CCCC(C)(C)O)CC(O)C(C)[N+](=O)[O-].
What is the InChIKey of 2,6-dimethyl-9-nitrodecane-2,8-diol?
The InChIKey is XERGRRAHAJSUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-9(6-5-7-12(3,4)15)8-11(14)10(2)13(16)17/h9-11,14-15H,5-8H2,1-4H3.
What are the key properties of 2,6-dimethyl-9-nitrodecane-2,8-diol?
2,6-dimethyl-9-nitrodecane-2,8-diol has a molecular weight of 247.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-9-nitrodecane-2,8-diol is sourced from PubChem (CID 11770747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).