(2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol

C14H25NO — CID 166955265

IUPAC(2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol
SMILESC/C=C\C(O)=C(/C=C\C)CN(C)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-7-9-12(13(16)10-8-2)11-15(6)14(3,4)5/h7-10,16H,11H2,1-6H3/b9-7-,10-8-,13-12-
InChIKeyIYWTVKQHWQZMAV-XKBLAIEVSA-N
MW223.36 g/mol
LogP3.68
Rot. Bonds4

About (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol

(2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol (PubChem CID 166955265) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol
PubChem CID166955265
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol
SMILESC/C=C\C(O)=C(/C=C\C)CN(C)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-7-9-12(13(16)10-8-2)11-15(6)14(3,4)5/h7-10,16H,11H2,1-6H3/b9-7-,10-8-,13-12-
InChIKeyIYWTVKQHWQZMAV-XKBLAIEVSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol?
The IUPAC name of (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol (CID 166955265) is (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol.
What is the SMILES notation for (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol?
The canonical SMILES for (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol is C/C=C\C(O)=C(/C=C\C)CN(C)C(C)(C)C.
What is the InChIKey of (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol?
The InChIKey is IYWTVKQHWQZMAV-XKBLAIEVSA-N. The full InChI is InChI=1S/C14H25NO/c1-7-9-12(13(16)10-8-2)11-15(6)14(3,4)5/h7-10,16H,11H2,1-6H3/b9-7-,10-8-,13-12-.
What are the key properties of (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol?
(2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol has a molecular weight of 223.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6Z)-5-[[tert-butyl(methyl)amino]methyl]octa-2,4,6-trien-4-ol is sourced from PubChem (CID 166955265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).