8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane

C28H49NO2 — CID 142984394

IUPAC8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane
SMILESC=C/C=C(\C=C/COCC1=CC=CCC=C1)OCCCCCCCCN.CC.CCC
InChIInChI=1S/C23H35NO2.C3H8.C2H6/c1-2-14-23(26-20-12-8-4-3-7-11-18-24)17-13-19-25-21-22-15-9-5-6-10-16-22;1-3-2;1-2/h2,5,9-10,13-17H,1,3-4,6-8,11-12,18-21,24H2;3H2,1-2H3;1-2H3/b17-13-,23-14+;;
InChIKeySPGLWMIDYVHHNS-GDEGYNIASA-N
MW431.71 g/mol
LogP7.83
Rot. Bonds15

About 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane

8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane (PubChem CID 142984394) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane.

Molecular Properties

Compound Name8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane
PubChem CID142984394
Molecular FormulaC28H49NO2
Molecular Weight431.71 g/mol
Exact Mass431.38
IUPAC Name8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane
SMILESC=C/C=C(\C=C/COCC1=CC=CCC=C1)OCCCCCCCCN.CC.CCC
InChIInChI=1S/C23H35NO2.C3H8.C2H6/c1-2-14-23(26-20-12-8-4-3-7-11-18-24)17-13-19-25-21-22-15-9-5-6-10-16-22;1-3-2;1-2/h2,5,9-10,13-17H,1,3-4,6-8,11-12,18-21,24H2;3H2,1-2H3;1-2H3/b17-13-,23-14+;;
InChIKeySPGLWMIDYVHHNS-GDEGYNIASA-N
XLogP7.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane?
The IUPAC name of 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane (CID 142984394) is 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane.
What is the SMILES notation for 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane?
The canonical SMILES for 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane is C=C/C=C(\C=C/COCC1=CC=CCC=C1)OCCCCCCCCN.CC.CCC.
What is the InChIKey of 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane?
The InChIKey is SPGLWMIDYVHHNS-GDEGYNIASA-N. The full InChI is InChI=1S/C23H35NO2.C3H8.C2H6/c1-2-14-23(26-20-12-8-4-3-7-11-18-24)17-13-19-25-21-22-15-9-5-6-10-16-22;1-3-2;1-2/h2,5,9-10,13-17H,1,3-4,6-8,11-12,18-21,24H2;3H2,1-2H3;1-2H3/b17-13-,23-14+;;.
What are the key properties of 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane?
8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane has a molecular weight of 431.71 g/mol, XLogP of 7.83, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane is sourced from PubChem (CID 142984394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).