2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine

C25H49NO2 — CID 53339128

IUPAC2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCOC(CN)OCCCCCC
InChIInChI=1S/C25H49NO2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28-25(24-26)27-22-20-8-6-4-2/h10-11,13-14,25H,3-9,12,15-24,26H2,1-2H3/b11-10-,14-13-
InChIKeyPWLDDZPGUNCFCK-XVTLYKPTSA-N
MW395.67 g/mol
LogP7.31
Rot. Bonds22

About 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine

2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine (PubChem CID 53339128) has the molecular formula C25H49NO2 and a molecular weight of 395.67 g/mol. Its IUPAC name is 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine.

Molecular Properties

Compound Name2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
PubChem CID53339128
Molecular FormulaC25H49NO2
Molecular Weight395.67 g/mol
Exact Mass395.38
IUPAC Name2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCOC(CN)OCCCCCC
InChIInChI=1S/C25H49NO2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28-25(24-26)27-22-20-8-6-4-2/h10-11,13-14,25H,3-9,12,15-24,26H2,1-2H3/b11-10-,14-13-
InChIKeyPWLDDZPGUNCFCK-XVTLYKPTSA-N
XLogP7.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine with MolForge

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Related Compounds

N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 118095597
1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085
(6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene
CID 87601697
(12E,15E)-henicosa-12,15-dien-1-amine
CID 139349324
(9E,12E)-octadeca-9,12-dien-1-amine
CID 6504752

Frequently Asked Questions

What is the IUPAC name of 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine?
The IUPAC name of 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine (CID 53339128) is 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine.
What is the SMILES notation for 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine?
The canonical SMILES for 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine is CCCCC/C=C\C/C=C\CCCCCCCOC(CN)OCCCCCC.
What is the InChIKey of 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine?
The InChIKey is PWLDDZPGUNCFCK-XVTLYKPTSA-N. The full InChI is InChI=1S/C25H49NO2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28-25(24-26)27-22-20-8-6-4-2/h10-11,13-14,25H,3-9,12,15-24,26H2,1-2H3/b11-10-,14-13-.
What are the key properties of 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine?
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine has a molecular weight of 395.67 g/mol, XLogP of 7.31, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine is sourced from PubChem (CID 53339128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).