1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine

C31H59NO2 — CID 118483008

IUPAC1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCOCC(N)C(CC)OCCCCCCCC
InChIInChI=1S/C31H59NO2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-29-30(32)31(6-3)34-28-26-24-12-10-8-5-2/h13-14,16-17,19-20,30-31H,4-12,15,18,21-29,32H2,1-3H3/b14-13-,17-16-,20-19-
InChIKeyHFIBANPXPTUSRG-BYBPBHJYSA-N
MW477.82 g/mol
LogP9.08
Rot. Bonds26

About 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine

1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine (PubChem CID 118483008) has the molecular formula C31H59NO2 and a molecular weight of 477.82 g/mol. Its IUPAC name is 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine.

Molecular Properties

Compound Name1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine
PubChem CID118483008
Molecular FormulaC31H59NO2
Molecular Weight477.82 g/mol
Exact Mass477.45
IUPAC Name1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCOCC(N)C(CC)OCCCCCCCC
InChIInChI=1S/C31H59NO2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-29-30(32)31(6-3)34-28-26-24-12-10-8-5-2/h13-14,16-17,19-20,30-31H,4-12,15,18,21-29,32H2,1-3H3/b14-13-,17-16-,20-19-
InChIKeyHFIBANPXPTUSRG-BYBPBHJYSA-N
XLogP9.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 59.08
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'}

Analyze 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine with MolForge

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Related Compounds

1-[2-[2-[2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 88801467
1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
CID 154403709
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
(6Z,9Z)-18-(3-nonan-2-yloxypropoxy)octadeca-6,9-diene
CID 126615263
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863

Frequently Asked Questions

What is the IUPAC name of 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine?
The IUPAC name of 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine (CID 118483008) is 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine.
What is the SMILES notation for 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine?
The canonical SMILES for 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine is CCCCC/C=C\C/C=C\C/C=C\CCCCCOCC(N)C(CC)OCCCCCCCC.
What is the InChIKey of 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine?
The InChIKey is HFIBANPXPTUSRG-BYBPBHJYSA-N. The full InChI is InChI=1S/C31H59NO2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-29-30(32)31(6-3)34-28-26-24-12-10-8-5-2/h13-14,16-17,19-20,30-31H,4-12,15,18,21-29,32H2,1-3H3/b14-13-,17-16-,20-19-.
What are the key properties of 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine?
1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine has a molecular weight of 477.82 g/mol, XLogP of 9.08, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoxy]-3-octoxypentan-2-amine is sourced from PubChem (CID 118483008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).