2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol

C44H81NO2 — CID 77299194

IUPAC2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)CCC(CN(C)CCO)O1
InChIInChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(39-36-43(47-44)42-45(3)40-41-46)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43,46H,4-11,16-17,22-42H2,1-3H3
InChIKeyAEJNCFIKWFVXEO-UHFFFAOYSA-N
MW656.14 g/mol
LogP13.24
Rot. Bonds34

About 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol

2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol (PubChem CID 77299194) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol
PubChem CID77299194
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)CCC(CN(C)CCO)O1
InChIInChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(39-36-43(47-44)42-45(3)40-41-46)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43,46H,4-11,16-17,22-42H2,1-3H3
InChIKeyAEJNCFIKWFVXEO-UHFFFAOYSA-N
XLogP13.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.24
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 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol with MolForge

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Related Compounds

2-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl-methylamino]ethanol
CID 67476009
2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-3-yl]-N,N-dimethylethanamine
CID 68213351
2-[5,5-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl]oxolan-3-yl]-N,N-dimethylethanamine
CID 68213434
N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine
CID 87414139
1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol
CID 134388037
(12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine
CID 141478826
(4Z)-deca-1,4-diene;(2S)-N,N-diethyl-2-octoxypropan-1-amine;3,7-dimethyloctan-1-ol
CID 144376268
(6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
CID 146479029
(6Z,9Z,31Z)-19-[4-(1,4-oxazepan-4-yl)butyl]heptatriaconta-6,9,31-trien-19-ol
CID 146521488
7-[4-(dipropylamino)butyl]-1-[(3E,12Z)-henicosa-3,12-dien-4-yl]oxytetradecan-7-ol
CID 166988060
(2R,10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol
CID 168257368
(2S,10Z,13Z)-1-[[(2R)-3-butyl-2-hydroxynonyl]-(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol
CID 169822422

Frequently Asked Questions

What is the IUPAC name of 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol (CID 77299194) is 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)CCC(CN(C)CCO)O1.
What is the InChIKey of 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol?
The InChIKey is AEJNCFIKWFVXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(39-36-43(47-44)42-45(3)40-41-46)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43,46H,4-11,16-17,22-42H2,1-3H3.
What are the key properties of 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol?
2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol has a molecular weight of 656.14 g/mol, XLogP of 13.24, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,5-bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 77299194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).