(E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol

C26H52N2O — CID 126660084

IUPAC(E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol
SMILESCCC(C(CO)/C(=C\CCN(C)C1CCN(C)CC1)C(C)(C)C(C)C)C(C)(C)C
InChIInChI=1S/C26H52N2O/c1-11-23(25(4,5)6)22(19-29)24(26(7,8)20(2)3)13-12-16-28(10)21-14-17-27(9)18-15-21/h13,20-23,29H,11-12,14-19H2,1-10H3/b24-13+
InChIKeyWGLPEHXATHAEEM-ZMOGYAJESA-N
MW408.72 g/mol
LogP5.69
Rot. Bonds10

About (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol

(E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol (PubChem CID 126660084) has the molecular formula C26H52N2O and a molecular weight of 408.72 g/mol. Its IUPAC name is (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol.

Molecular Properties

Compound Name(E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol
PubChem CID126660084
Molecular FormulaC26H52N2O
Molecular Weight408.72 g/mol
Exact Mass408.41
IUPAC Name(E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol
SMILESCCC(C(CO)/C(=C\CCN(C)C1CCN(C)CC1)C(C)(C)C(C)C)C(C)(C)C
InChIInChI=1S/C26H52N2O/c1-11-23(25(4,5)6)22(19-29)24(26(7,8)20(2)3)13-12-16-28(10)21-14-17-27(9)18-15-21/h13,20-23,29H,11-12,14-19H2,1-10H3/b24-13+
InChIKeyWGLPEHXATHAEEM-ZMOGYAJESA-N
XLogP5.69
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 55.69
H-Bond Donors ≤ 51
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)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol?
The IUPAC name of (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol (CID 126660084) is (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol.
What is the SMILES notation for (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol?
The canonical SMILES for (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol is CCC(C(CO)/C(=C\CCN(C)C1CCN(C)CC1)C(C)(C)C(C)C)C(C)(C)C.
What is the InChIKey of (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol?
The InChIKey is WGLPEHXATHAEEM-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H52N2O/c1-11-23(25(4,5)6)22(19-29)24(26(7,8)20(2)3)13-12-16-28(10)21-14-17-27(9)18-15-21/h13,20-23,29H,11-12,14-19H2,1-10H3/b24-13+.
What are the key properties of (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol?
(E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol has a molecular weight of 408.72 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethylbutan-2-yl)-2-(2,2-dimethylpentan-3-yl)-6-[methyl-(1-methylpiperidin-4-yl)amino]hex-3-en-1-ol is sourced from PubChem (CID 126660084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).