1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine

C32H61NO2 — CID 89486210

IUPAC1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCCCC)N1CCC1
InChIInChI=1S/C32H61NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-29-35-31-32(33-26-25-27-33)30-34-28-23-21-10-8-6-4-2/h11-12,14-15,32H,3-10,13,16-31H2,1-2H3/b12-11-,15-14-
InChIKeyUSYGWEGVUBMGKV-HDXUUTQWSA-N
MW491.85 g/mol
LogP9.27
Rot. Bonds27

About 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine

1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine (PubChem CID 89486210) has the molecular formula C32H61NO2 and a molecular weight of 491.85 g/mol. Its IUPAC name is 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine.

Molecular Properties

Compound Name1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine
PubChem CID89486210
Molecular FormulaC32H61NO2
Molecular Weight491.85 g/mol
Exact Mass491.47
IUPAC Name1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCCCC)N1CCC1
InChIInChI=1S/C32H61NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-29-35-31-32(33-26-25-27-33)30-34-28-23-21-10-8-6-4-2/h11-12,14-15,32H,3-10,13,16-31H2,1-2H3/b12-11-,15-14-
InChIKeyUSYGWEGVUBMGKV-HDXUUTQWSA-N
XLogP9.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 59.27
H-Bond Donors ≤ 50
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

1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
CID 44518310
1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine
CID 68661446
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 68661444
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
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
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine
CID 44515890
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine?
The IUPAC name of 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine (CID 89486210) is 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine.
What is the SMILES notation for 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine?
The canonical SMILES for 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCCCC)N1CCC1.
What is the InChIKey of 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine?
The InChIKey is USYGWEGVUBMGKV-HDXUUTQWSA-N. The full InChI is InChI=1S/C32H61NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-29-35-31-32(33-26-25-27-33)30-34-28-23-21-10-8-6-4-2/h11-12,14-15,32H,3-10,13,16-31H2,1-2H3/b12-11-,15-14-.
What are the key properties of 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine?
1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine has a molecular weight of 491.85 g/mol, XLogP of 9.27, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine is sourced from PubChem (CID 89486210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).