(E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol

C10H21NO — CID 150111036

IUPAC(E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](C)NC
InChIInChI=1S/C10H21NO/c1-5-6-7-8(2)10(12)9(3)11-4/h5-6,8-12H,7H2,1-4H3/b6-5+/t8-,9+,10-/m1/s1
InChIKeyDXGHQJVKZMEKLX-RNWMEYJFSA-N
MW171.28 g/mol
LogP1.56
Rot. Bonds5

About (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol

(E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol (PubChem CID 150111036) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol
PubChem CID150111036
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](C)NC
InChIInChI=1S/C10H21NO/c1-5-6-7-8(2)10(12)9(3)11-4/h5-6,8-12H,7H2,1-4H3/b6-5+/t8-,9+,10-/m1/s1
InChIKeyDXGHQJVKZMEKLX-RNWMEYJFSA-N
XLogP1.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-4-methyl-2-(methylamino)oct-6-en-3-ol?
The IUPAC name of (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol (CID 150111036) is (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol.
What is the SMILES notation for (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol?
The canonical SMILES for (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol is C/C=C/C[C@@H](C)[C@@H](O)[C@H](C)NC.
What is the InChIKey of (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol?
The InChIKey is DXGHQJVKZMEKLX-RNWMEYJFSA-N. The full InChI is InChI=1S/C10H21NO/c1-5-6-7-8(2)10(12)9(3)11-4/h5-6,8-12H,7H2,1-4H3/b6-5+/t8-,9+,10-/m1/s1.
What are the key properties of (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol?
(E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol has a molecular weight of 171.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R)-4-methyl-2-(methylamino)oct-6-en-3-ol is sourced from PubChem (CID 150111036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).