(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid

C11H21NO3 — CID 5289446

IUPAC(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1
InChIKeyCOYQGLCTWTYPNM-RNWMEYJFSA-N
MW215.29 g/mol
LogP0.96
Rot. Bonds6

About (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid

(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid (PubChem CID 5289446) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
PubChem CID5289446
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1
InChIKeyCOYQGLCTWTYPNM-RNWMEYJFSA-N
XLogP0.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid?
The IUPAC name of (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid (CID 5289446) is (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid?
The canonical SMILES for (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid is C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)O)N(C)C.
What is the InChIKey of (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid?
The InChIKey is COYQGLCTWTYPNM-RNWMEYJFSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1.
What are the key properties of (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid?
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid is sourced from PubChem (CID 5289446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).