N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine

C21H32FNO — CID 129310140

IUPACN-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine
SMILESC=C/C(=C\C(F)=C(/C=C)CC(=C)N(CC)C1CCOCC1)CCC
InChIInChI=1S/C21H32FNO/c1-6-10-18(7-2)16-21(22)19(8-3)15-17(5)23(9-4)20-11-13-24-14-12-20/h7-8,16,20H,2-3,5-6,9-15H2,1,4H3/b18-16+,21-19-
InChIKeyQCCZSJYJXJAJSS-DHZPKXATSA-N
MW333.49 g/mol
LogP5.71
Rot. Bonds10

About N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine

N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine (PubChem CID 129310140) has the molecular formula C21H32FNO and a molecular weight of 333.49 g/mol. Its IUPAC name is N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine.

Molecular Properties

Compound NameN-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine
PubChem CID129310140
Molecular FormulaC21H32FNO
Molecular Weight333.49 g/mol
Exact Mass333.25
IUPAC NameN-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine
SMILESC=C/C(=C\C(F)=C(/C=C)CC(=C)N(CC)C1CCOCC1)CCC
InChIInChI=1S/C21H32FNO/c1-6-10-18(7-2)16-21(22)19(8-3)15-17(5)23(9-4)20-11-13-24-14-12-20/h7-8,16,20H,2-3,5-6,9-15H2,1,4H3/b18-16+,21-19-
InChIKeyQCCZSJYJXJAJSS-DHZPKXATSA-N
XLogP5.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine?
The IUPAC name of N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine (CID 129310140) is N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine.
What is the SMILES notation for N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine?
The canonical SMILES for N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine is C=C/C(=C\C(F)=C(/C=C)CC(=C)N(CC)C1CCOCC1)CCC.
What is the InChIKey of N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine?
The InChIKey is QCCZSJYJXJAJSS-DHZPKXATSA-N. The full InChI is InChI=1S/C21H32FNO/c1-6-10-18(7-2)16-21(22)19(8-3)15-17(5)23(9-4)20-11-13-24-14-12-20/h7-8,16,20H,2-3,5-6,9-15H2,1,4H3/b18-16+,21-19-.
What are the key properties of N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine?
N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine has a molecular weight of 333.49 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6Z)-4,7-bis(ethenyl)-5-fluorodeca-1,4,6-trien-2-yl]-N-ethyloxan-4-amine is sourced from PubChem (CID 129310140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).