2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol

C17H31NO — CID 145441255

IUPAC2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol
SMILESC=C/C(=C\C=C/C)CN(C)CC(CC)(CO)CCC
InChIInChI=1S/C17H31NO/c1-6-10-11-16(8-3)13-18(5)14-17(9-4,15-19)12-7-2/h6,8,10-11,19H,3,7,9,12-15H2,1-2,4-5H3/b10-6-,16-11+
InChIKeyNRLQHPWWIFHHRR-AXLPOJBWSA-N
MW265.44 g/mol
LogP3.80
Rot. Bonds10

About 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol

2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol (PubChem CID 145441255) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol.

Molecular Properties

Compound Name2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol
PubChem CID145441255
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol
SMILESC=C/C(=C\C=C/C)CN(C)CC(CC)(CO)CCC
InChIInChI=1S/C17H31NO/c1-6-10-11-16(8-3)13-18(5)14-17(9-4,15-19)12-7-2/h6,8,10-11,19H,3,7,9,12-15H2,1-2,4-5H3/b10-6-,16-11+
InChIKeyNRLQHPWWIFHHRR-AXLPOJBWSA-N
XLogP3.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-methylpiperidin-4-yl]methanol
CID 145440061

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol?
The IUPAC name of 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol (CID 145441255) is 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol.
What is the SMILES notation for 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol?
The canonical SMILES for 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol is C=C/C(=C\C=C/C)CN(C)CC(CC)(CO)CCC.
What is the InChIKey of 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol?
The InChIKey is NRLQHPWWIFHHRR-AXLPOJBWSA-N. The full InChI is InChI=1S/C17H31NO/c1-6-10-11-16(8-3)13-18(5)14-17(9-4,15-19)12-7-2/h6,8,10-11,19H,3,7,9,12-15H2,1-2,4-5H3/b10-6-,16-11+.
What are the key properties of 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol?
2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol has a molecular weight of 265.44 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-methylamino]methyl]-2-ethylpentan-1-ol is sourced from PubChem (CID 145441255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).