(E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid

C11H21NO3 — CID 5288090

IUPAC(E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid
SMILESC/C=C/CC(C)(C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C11H21NO3/c1-5-6-7-11(2,3)9(13)8(12-4)10(14)15/h5-6,8-9,12-13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9-/m0/s1
InChIKeyNPTONCQMXQFBMD-MUNZNRDXSA-N
MW215.29 g/mol
LogP1.01
Rot. Bonds6

About (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid

(E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid (PubChem CID 5288090) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid
PubChem CID5288090
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid
SMILESC/C=C/CC(C)(C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C11H21NO3/c1-5-6-7-11(2,3)9(13)8(12-4)10(14)15/h5-6,8-9,12-13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9-/m0/s1
InChIKeyNPTONCQMXQFBMD-MUNZNRDXSA-N
XLogP1.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid?
The IUPAC name of (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid (CID 5288090) is (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid.
What is the SMILES notation for (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid?
The canonical SMILES for (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid is C/C=C/CC(C)(C)[C@@H](O)[C@H](NC)C(=O)O.
What is the InChIKey of (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid?
The InChIKey is NPTONCQMXQFBMD-MUNZNRDXSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-6-7-11(2,3)9(13)8(12-4)10(14)15/h5-6,8-9,12-13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9-/m0/s1.
What are the key properties of (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid?
(E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-hydroxy-4,4-dimethyl-2-(methylamino)oct-6-enoic acid is sourced from PubChem (CID 5288090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).