2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine

C40H79NO2 — CID 88888828

IUPAC2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine
SMILESCCCCCCCCCCC/C=C\CCCCCOCCNCCOCCCCC/C=C\CCCCCCCCCCC
InChIInChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,41H,3-22,27-40H2,1-2H3/b25-23-,26-24-
InChIKeyDMZFJORFFPWNGO-YPAXQUSRSA-N
MW606.08 g/mol
LogP12.68
Rot. Bonds38

About 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine

2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine (PubChem CID 88888828) has the molecular formula C40H79NO2 and a molecular weight of 606.08 g/mol. Its IUPAC name is 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine.

Molecular Properties

Compound Name2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine
PubChem CID88888828
Molecular FormulaC40H79NO2
Molecular Weight606.08 g/mol
Exact Mass605.61
IUPAC Name2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine
SMILESCCCCCCCCCCC/C=C\CCCCCOCCNCCOCCCCC/C=C\CCCCCCCCCCC
InChIInChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,41H,3-22,27-40H2,1-2H3/b25-23-,26-24-
InChIKeyDMZFJORFFPWNGO-YPAXQUSRSA-N
XLogP12.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.08
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptadec-8-enoxy-N-methylethanamine
CID 72521648
2-octadecoxy-N-(2-octadecoxyethyl)ethanamine;hydrochloride
CID 175378194
(Z)-1-butoxyheptadec-8-ene
CID 87205101
N-(2-undecoxyethyl)propan-1-amine
CID 22091510
1-undec-4-enoxyundec-4-ene
CID 91358832
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
2-ethoxy-N-(2-octoxyethyl)ethanamine
CID 62597622
N-(2-pentoxyethyl)butan-1-amine
CID 54396114
(Z)-1-ethoxynonadec-9-ene
CID 87517612
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
N-(2-butoxyethyl)heptan-1-amine
CID 61168932
(Z)-1-ethoxypentadec-7-ene
CID 87516958

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine?
The IUPAC name of 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine (CID 88888828) is 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine.
What is the SMILES notation for 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine?
The canonical SMILES for 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine is CCCCCCCCCCC/C=C\CCCCCOCCNCCOCCCCC/C=C\CCCCCCCCCCC.
What is the InChIKey of 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine?
The InChIKey is DMZFJORFFPWNGO-YPAXQUSRSA-N. The full InChI is InChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,41H,3-22,27-40H2,1-2H3/b25-23-,26-24-.
What are the key properties of 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine?
2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine has a molecular weight of 606.08 g/mol, XLogP of 12.68, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-6-enoxy]-N-[2-[(Z)-octadec-6-enoxy]ethyl]ethanamine is sourced from PubChem (CID 88888828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).