2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate

C41H73NO4 — CID 123369708

IUPAC2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C41H73NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-39H2,1-3H3
InChIKeyAYIBXCAZFGXHIB-UHFFFAOYSA-N
MW644.04 g/mol
LogP11.63
Rot. Bonds34

About 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate

2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate (PubChem CID 123369708) has the molecular formula C41H73NO4 and a molecular weight of 644.04 g/mol. Its IUPAC name is 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
PubChem CID123369708
Molecular FormulaC41H73NO4
Molecular Weight644.04 g/mol
Exact Mass643.55
IUPAC Name2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C41H73NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-39H2,1-3H3
InChIKeyAYIBXCAZFGXHIB-UHFFFAOYSA-N
XLogP11.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.04
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate
CID 169300237
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
propyl icosa-8,11,14-trienoate
CID 54202296
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The IUPAC name of 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate (CID 123369708) is 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate.
What is the SMILES notation for 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The canonical SMILES for 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The InChIKey is AYIBXCAZFGXHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-39H2,1-3H3.
What are the key properties of 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate has a molecular weight of 644.04 g/mol, XLogP of 11.63, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate is sourced from PubChem (CID 123369708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).