2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol

C26H51NO3 — CID 164551880

IUPAC2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol
SMILESCC/C=C\CCCCOC(CCCCCCCNCCO)OCCCC/C=C\CC
InChIInChI=1S/C26H51NO3/c1-3-5-7-9-14-18-24-29-26(30-25-19-15-10-8-6-4-2)20-16-12-11-13-17-21-27-22-23-28/h5-8,26-28H,3-4,9-25H2,1-2H3/b7-5-,8-6-
InChIKeyMRPZWZFMMOIAKM-SFECMWDFSA-N
MW425.70 g/mol
LogP6.54
Rot. Bonds24

About 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol

2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol (PubChem CID 164551880) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol.

Molecular Properties

Compound Name2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol
PubChem CID164551880
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol
SMILESCC/C=C\CCCCOC(CCCCCCCNCCO)OCCCC/C=C\CC
InChIInChI=1S/C26H51NO3/c1-3-5-7-9-14-18-24-29-26(30-25-19-15-10-8-6-4-2)20-16-12-11-13-17-21-27-22-23-28/h5-8,26-28H,3-4,9-25H2,1-2H3/b7-5-,8-6-
InChIKeyMRPZWZFMMOIAKM-SFECMWDFSA-N
XLogP6.54
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863
(Z)-18,18-dibutoxyoctadec-3-en-1-ol
CID 163205378
non-6-enyl 8-(2-hydroxyethylamino)octanoate
CID 175464697
(E)-18,18-dipropoxyoctadec-3-en-1-ol
CID 163205632
16,16-diethoxyhexadec-3-ene
CID 91492223
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
CID 165377062
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
(E)-16,16-diethoxyhexadec-3-en-1-ol
CID 163205889
(Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol
CID 58066935

Frequently Asked Questions

What is the IUPAC name of 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol?
The IUPAC name of 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol (CID 164551880) is 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol.
What is the SMILES notation for 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol?
The canonical SMILES for 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol is CC/C=C\CCCCOC(CCCCCCCNCCO)OCCCC/C=C\CC.
What is the InChIKey of 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol?
The InChIKey is MRPZWZFMMOIAKM-SFECMWDFSA-N. The full InChI is InChI=1S/C26H51NO3/c1-3-5-7-9-14-18-24-29-26(30-25-19-15-10-8-6-4-2)20-16-12-11-13-17-21-27-22-23-28/h5-8,26-28H,3-4,9-25H2,1-2H3/b7-5-,8-6-.
What are the key properties of 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol?
2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol has a molecular weight of 425.70 g/mol, XLogP of 6.54, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol is sourced from PubChem (CID 164551880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).