2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

C43H81NO5 — CID 88518138

IUPAC2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)CO
InChIInChI=1S/C43H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-38-36-44(41(3)40-45)37-39-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41,45H,4-17,22-40H2,1-3H3/b20-18-,21-19-
InChIKeyVBUCFWMEBIBWOI-AUYXYSRISA-N
MW692.12 g/mol
LogP11.83
Rot. Bonds38

About 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 88518138) has the molecular formula C43H81NO5 and a molecular weight of 692.12 g/mol. Its IUPAC name is 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID88518138
Molecular FormulaC43H81NO5
Molecular Weight692.12 g/mol
Exact Mass691.61
IUPAC Name2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)CO
InChIInChI=1S/C43H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-38-36-44(41(3)40-45)37-39-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41,45H,4-17,22-40H2,1-3H3/b20-18-,21-19-
InChIKeyVBUCFWMEBIBWOI-AUYXYSRISA-N
XLogP11.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.12
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-aminoethyl (Z)-hexadec-9-enoate
CID 175168836
2-aminoethyl hexadec-9-enoate
CID 57126191
butyl (Z)-docos-13-enoate
CID 6436513
propyl (E)-octadec-9-enoate
CID 5463340
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexacosyl icos-13-enoate
CID 166097796

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (CID 88518138) is 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)CO.
What is the InChIKey of 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is VBUCFWMEBIBWOI-AUYXYSRISA-N. The full InChI is InChI=1S/C43H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-38-36-44(41(3)40-45)37-39-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41,45H,4-17,22-40H2,1-3H3/b20-18-,21-19-.
What are the key properties of 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 692.12 g/mol, XLogP of 11.83, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxypropan-2-yl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 88518138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).