(2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine

C14H25NO — CID 166895226

IUPAC(2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine
SMILESC=C/C=C(/CC/C=C(/CN)CCCC)OC
InChIInChI=1S/C14H25NO/c1-4-6-9-13(12-15)10-7-11-14(16-3)8-5-2/h5,8,10H,2,4,6-7,9,11-12,15H2,1,3H3/b13-10+,14-8-
InChIKeyZBLPNULHVBRGIE-QBJQURNTSA-N
MW223.36 g/mol
LogP3.56
Rot. Bonds9

About (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine

(2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine (PubChem CID 166895226) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine.

Molecular Properties

Compound Name(2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine
PubChem CID166895226
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine
SMILESC=C/C=C(/CC/C=C(/CN)CCCC)OC
InChIInChI=1S/C14H25NO/c1-4-6-9-13(12-15)10-7-11-14(16-3)8-5-2/h5,8,10H,2,4,6-7,9,11-12,15H2,1,3H3/b13-10+,14-8-
InChIKeyZBLPNULHVBRGIE-QBJQURNTSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine?
The IUPAC name of (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine (CID 166895226) is (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine.
What is the SMILES notation for (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine?
The canonical SMILES for (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine is C=C/C=C(/CC/C=C(/CN)CCCC)OC.
What is the InChIKey of (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine?
The InChIKey is ZBLPNULHVBRGIE-QBJQURNTSA-N. The full InChI is InChI=1S/C14H25NO/c1-4-6-9-13(12-15)10-7-11-14(16-3)8-5-2/h5,8,10H,2,4,6-7,9,11-12,15H2,1,3H3/b13-10+,14-8-.
What are the key properties of (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine?
(2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine has a molecular weight of 223.36 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2-butyl-6-methoxynona-2,6,8-trien-1-amine is sourced from PubChem (CID 166895226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).