2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol

C23H39NO — CID 88566400

IUPAC2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol
SMILESC=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)NCCO
InChIInChI=1S/C23H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)24-21-22-25/h7-8,10-11,13-14,16-17,24-25H,2-6,9,12,15,18-22H2,1H3/b8-7-,11-10-,14-13-,17-16-
InChIKeyNXUBCONLMLWXNG-ZKWNWVNESA-N
MW345.57 g/mol
LogP6.23
Rot. Bonds17

About 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol

2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol (PubChem CID 88566400) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol
PubChem CID88566400
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol
SMILESC=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)NCCO
InChIInChI=1S/C23H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)24-21-22-25/h7-8,10-11,13-14,16-17,24-25H,2-6,9,12,15,18-22H2,1H3/b8-7-,11-10-,14-13-,17-16-
InChIKeyNXUBCONLMLWXNG-ZKWNWVNESA-N
XLogP6.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol?
The IUPAC name of 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol (CID 88566400) is 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol?
The canonical SMILES for 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol is C=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)NCCO.
What is the InChIKey of 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol?
The InChIKey is NXUBCONLMLWXNG-ZKWNWVNESA-N. The full InChI is InChI=1S/C23H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)24-21-22-25/h7-8,10-11,13-14,16-17,24-25H,2-6,9,12,15,18-22H2,1H3/b8-7-,11-10-,14-13-,17-16-.
What are the key properties of 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol?
2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol has a molecular weight of 345.57 g/mol, XLogP of 6.23, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaen-2-yl]amino]ethanol is sourced from PubChem (CID 88566400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).