[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate

C44H81NO3 — CID 91159769

IUPAC[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCOC(CCN(CC)CC)COC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C44H81NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-43(39-40-45(7-3)8-4)42-48-44(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3
InChIKeyKPOVWVRTCZXHQG-UHFFFAOYSA-N
MW672.14 g/mol
LogP13.27
Rot. Bonds37

About [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate

[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate (PubChem CID 91159769) has the molecular formula C44H81NO3 and a molecular weight of 672.14 g/mol. Its IUPAC name is [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate
PubChem CID91159769
Molecular FormulaC44H81NO3
Molecular Weight672.14 g/mol
Exact Mass671.62
IUPAC Name[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCOC(CCN(CC)CC)COC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C44H81NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-43(39-40-45(7-3)8-4)42-48-44(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3
InChIKeyKPOVWVRTCZXHQG-UHFFFAOYSA-N
XLogP13.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.14
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate with MolForge

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Related Compounds

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (Z)-icos-11-enoate
CID 131761595
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131754945
(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate
CID 54000437
[(2S)-3-[(Z)-octadec-9-enoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131761050
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764634
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131754092
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate?
The IUPAC name of [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate (CID 91159769) is [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate.
What is the SMILES notation for [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate?
The canonical SMILES for [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCCOC(CCN(CC)CC)COC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate?
The InChIKey is KPOVWVRTCZXHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-43(39-40-45(7-3)8-4)42-48-44(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3.
What are the key properties of [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate?
[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate has a molecular weight of 672.14 g/mol, XLogP of 13.27, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate is sourced from PubChem (CID 91159769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).