(3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine

C16H23NO — CID 142133649

IUPAC(3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine
SMILESC=C/C=C\C/C=C(\CC)OC(/C=C\C(=C)N)=C/C
InChIInChI=1S/C16H23NO/c1-5-8-9-10-11-15(6-2)18-16(7-3)13-12-14(4)17/h5,7-9,11-13H,1,4,6,10,17H2,2-3H3/b9-8-,13-12-,15-11+,16-7+
InChIKeyDKRUXWJVFQQSKP-OXFBLJMZSA-N
MW245.37 g/mol
LogP4.36
Rot. Bonds8

About (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine

(3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine (PubChem CID 142133649) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine
PubChem CID142133649
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine
SMILESC=C/C=C\C/C=C(\CC)OC(/C=C\C(=C)N)=C/C
InChIInChI=1S/C16H23NO/c1-5-8-9-10-11-15(6-2)18-16(7-3)13-12-14(4)17/h5,7-9,11-13H,1,4,6,10,17H2,2-3H3/b9-8-,13-12-,15-11+,16-7+
InChIKeyDKRUXWJVFQQSKP-OXFBLJMZSA-N
XLogP4.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.36
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 (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine (CID 142133649) is (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine is C=C/C=C\C/C=C(\CC)OC(/C=C\C(=C)N)=C/C.
What is the InChIKey of (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine?
The InChIKey is DKRUXWJVFQQSKP-OXFBLJMZSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-8-9-10-11-15(6-2)18-16(7-3)13-12-14(4)17/h5,7-9,11-13H,1,4,6,10,17H2,2-3H3/b9-8-,13-12-,15-11+,16-7+.
What are the key properties of (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine?
(3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine has a molecular weight of 245.37 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[(3E,6Z)-nona-3,6,8-trien-3-yl]oxyhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 142133649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).