methyl (3R)-3-(nitromethyl)nonanoate

C11H21NO4 — CID 134965558

IUPACmethyl (3R)-3-(nitromethyl)nonanoate
SMILESCCCCCC[C@H](CC(=O)OC)C[N+](=O)[O-]
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-7-10(9-12(14)15)8-11(13)16-2/h10H,3-9H2,1-2H3/t10-/m1/s1
InChIKeyYOADZAOEYHVFEJ-SNVBAGLBSA-N
MW231.29 g/mol
LogP2.41
Rot. Bonds9

About methyl (3R)-3-(nitromethyl)nonanoate

methyl (3R)-3-(nitromethyl)nonanoate (PubChem CID 134965558) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl (3R)-3-(nitromethyl)nonanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(nitromethyl)nonanoate
PubChem CID134965558
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl (3R)-3-(nitromethyl)nonanoate
SMILESCCCCCC[C@H](CC(=O)OC)C[N+](=O)[O-]
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-7-10(9-12(14)15)8-11(13)16-2/h10H,3-9H2,1-2H3/t10-/m1/s1
InChIKeyYOADZAOEYHVFEJ-SNVBAGLBSA-N
XLogP2.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl (3R)-3-(nitromethyl)nonanoate?
The IUPAC name of methyl (3R)-3-(nitromethyl)nonanoate (CID 134965558) is methyl (3R)-3-(nitromethyl)nonanoate.
What is the SMILES notation for methyl (3R)-3-(nitromethyl)nonanoate?
The canonical SMILES for methyl (3R)-3-(nitromethyl)nonanoate is CCCCCC[C@H](CC(=O)OC)C[N+](=O)[O-].
What is the InChIKey of methyl (3R)-3-(nitromethyl)nonanoate?
The InChIKey is YOADZAOEYHVFEJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-4-5-6-7-10(9-12(14)15)8-11(13)16-2/h10H,3-9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(nitromethyl)nonanoate?
methyl (3R)-3-(nitromethyl)nonanoate has a molecular weight of 231.29 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(nitromethyl)nonanoate is sourced from PubChem (CID 134965558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).