6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid

C47H85NO4 — CID 76686099

IUPAC6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CN(C)CCCCCC(=O)O)O1
InChIInChI=1S/C47H85NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40-47(51-44-45(52-47)43-48(3)42-38-34-35-39-46(49)50)41-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,45H,4-11,16-17,22-44H2,1-3H3,(H,49,50)
InChIKeyUTRMORPXJMOMOG-UHFFFAOYSA-N
MW728.20 g/mol
LogP14.08
Rot. Bonds38

About 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid

6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid (PubChem CID 76686099) has the molecular formula C47H85NO4 and a molecular weight of 728.20 g/mol. Its IUPAC name is 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid
PubChem CID76686099
Molecular FormulaC47H85NO4
Molecular Weight728.20 g/mol
Exact Mass727.65
IUPAC Name6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CN(C)CCCCCC(=O)O)O1
InChIInChI=1S/C47H85NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40-47(51-44-45(52-47)43-48(3)42-38-34-35-39-46(49)50)41-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,45H,4-11,16-17,22-44H2,1-3H3,(H,49,50)
InChIKeyUTRMORPXJMOMOG-UHFFFAOYSA-N
XLogP14.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.20
LogP ≤ 514.08
H-Bond Donors ≤ 51
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 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate
CID 123388783
2-[2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]ethyl]guanidine
CID 58069475
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate
CID 88586181
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215
4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
CID 76749811

Frequently Asked Questions

What is the IUPAC name of 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid?
The IUPAC name of 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid (CID 76686099) is 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid.
What is the SMILES notation for 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid?
The canonical SMILES for 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CN(C)CCCCCC(=O)O)O1.
What is the InChIKey of 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid?
The InChIKey is UTRMORPXJMOMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40-47(51-44-45(52-47)43-48(3)42-38-34-35-39-46(49)50)41-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,45H,4-11,16-17,22-44H2,1-3H3,(H,49,50).
What are the key properties of 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid?
6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid has a molecular weight of 728.20 g/mol, XLogP of 14.08, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid is sourced from PubChem (CID 76686099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).