(3R,5R)-3,5-dimethyl-6-nitrohexanoic acid

C8H15NO4 — CID 134864962

IUPAC(3R,5R)-3,5-dimethyl-6-nitrohexanoic acid
SMILESC[C@H](C[C@@H](C)CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-6(4-8(10)11)3-7(2)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyYBHKXOUQESEFSO-RNFRBKRXSA-N
MW189.21 g/mol
LogP1.40
Rot. Bonds6

About (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid

(3R,5R)-3,5-dimethyl-6-nitrohexanoic acid (PubChem CID 134864962) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethyl-6-nitrohexanoic acid
PubChem CID134864962
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(3R,5R)-3,5-dimethyl-6-nitrohexanoic acid
SMILESC[C@H](C[C@@H](C)CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-6(4-8(10)11)3-7(2)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyYBHKXOUQESEFSO-RNFRBKRXSA-N
XLogP1.40
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.40
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'}

Analyze (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2-(nitromethyl)pentanoic acid
CID 44452011
Methyl 3-(nitromethyl)hexanoate
CID 22928669
3-Methyl-5-nitropentanoic acid
CID 21425108
4-Cyclopropyl-3-nitromethyl-butanoic acid
CID 22123367
(S)-5-methyl-3-nitromethyl-hexanoic acid
CID 24938718
(3R)-5-methyl-3-(nitromethyl)hexanoic acid
CID 44540387
5-Methyl-3-(nitromethyl)hexanoic acid
CID 45156433
3-Methyl-4-nitrohexanoic acid
CID 53876094
2-Ethyl-4-nitropentanoic acid
CID 53914626
3-(Nitromethyl)octanoic acid
CID 54036622
4-Methyl-5-nitropentanoic acid
CID 54433728
5-Methyl-3-(2-nitrosoethyl)hexanoic acid
CID 57230158

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid?
The IUPAC name of (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid (CID 134864962) is (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid.
What is the SMILES notation for (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid?
The canonical SMILES for (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid is C[C@H](C[C@@H](C)CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid?
The InChIKey is YBHKXOUQESEFSO-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(4-8(10)11)3-7(2)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid?
(3R,5R)-3,5-dimethyl-6-nitrohexanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethyl-6-nitrohexanoic acid is sourced from PubChem (CID 134864962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).