2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol

C10H21NO3 — CID 22000470

IUPAC2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C10H21NO3/c1-8(2,3)10(12,7-11(13)14)9(4,5)6/h12H,7H2,1-6H3
InChIKeyDOBXRIIYJDDGMW-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.09
Rot. Bonds2

About 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol

2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol (PubChem CID 22000470) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
PubChem CID22000470
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C10H21NO3/c1-8(2,3)10(12,7-11(13)14)9(4,5)6/h12H,7H2,1-6H3
InChIKeyDOBXRIIYJDDGMW-UHFFFAOYSA-N
XLogP2.09
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.09
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 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol?
The IUPAC name of 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol (CID 22000470) is 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol.
What is the SMILES notation for 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol?
The canonical SMILES for 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol is CC(C)(C)C(O)(C[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol?
The InChIKey is DOBXRIIYJDDGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3/c1-8(2,3)10(12,7-11(13)14)9(4,5)6/h12H,7H2,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol?
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol has a molecular weight of 203.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol is sourced from PubChem (CID 22000470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).