6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate

C132H246O18 — CID 160686500

IUPAC6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate
SMILESCCCCCCC/C=C/C(CO)CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCC/C=C/C(CO)CCCCCCCC.CCCCCCC/C=C/C(CO)CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCC(/C=C/CCCCCCC)CO.CCCCCCCCC(/C=C/CCCCCCC(=O)OCCCCCCOC(=O)CCCCCC/C=C/C(CO)CCCCCCCC)CO
InChIInChI=1S/3C44H82O6/c1-3-5-7-9-15-23-31-41(39-45)33-25-17-11-13-19-27-35-43(47)49-37-29-21-22-30-38-50-44(48)36-28-20-14-12-18-26-34-42(40-46)32-24-16-10-8-6-4-2;1-3-5-7-9-11-16-24-32-42(40-46)34-26-18-14-20-28-36-44(48)50-38-30-22-21-29-37-49-43(47)35-27-19-13-12-17-25-33-41(39-45)31-23-15-10-8-6-4-2;1-3-5-7-9-11-15-23-31-41(39-45)33-25-17-13-19-27-35-43(47)49-37-29-21-22-30-38-50-44(48)36-28-20-14-18-26-34-42(40-46)32-24-16-12-10-8-6-4-2/h25-26,33-34,41-42,45-46H,3-24,27-32,35-40H2,1-2H3;24-25,32-33,41-42,45-46H,3-23,26-31,34-40H2,1-2H3;23-24,31-32,41-42,45-46H,3-22,25-30,33-40H2,1-2H3/b33-25+,34-26+;32-24+,33-25+;31-23+,32-24+
InChIKeyROVHNQVZVDZXCF-JLKKWXGISA-N
MW2121.40 g/mol
LogP36.44
Rot. Bonds117

About 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate

6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate (PubChem CID 160686500) has the molecular formula C132H246O18 and a molecular weight of 2121.40 g/mol. Its IUPAC name is 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate.

Molecular Properties

Compound Name6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate
PubChem CID160686500
Molecular FormulaC132H246O18
Molecular Weight2121.40 g/mol
Exact Mass2119.83
IUPAC Name6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate
SMILESCCCCCCC/C=C/C(CO)CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCC/C=C/C(CO)CCCCCCCC.CCCCCCC/C=C/C(CO)CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCC(/C=C/CCCCCCC)CO.CCCCCCCCC(/C=C/CCCCCCC(=O)OCCCCCCOC(=O)CCCCCC/C=C/C(CO)CCCCCCCC)CO
InChIInChI=1S/3C44H82O6/c1-3-5-7-9-15-23-31-41(39-45)33-25-17-11-13-19-27-35-43(47)49-37-29-21-22-30-38-50-44(48)36-28-20-14-12-18-26-34-42(40-46)32-24-16-10-8-6-4-2;1-3-5-7-9-11-16-24-32-42(40-46)34-26-18-14-20-28-36-44(48)50-38-30-22-21-29-37-49-43(47)35-27-19-13-12-17-25-33-41(39-45)31-23-15-10-8-6-4-2;1-3-5-7-9-11-15-23-31-41(39-45)33-25-17-13-19-27-35-43(47)49-37-29-21-22-30-38-50-44(48)36-28-20-14-18-26-34-42(40-46)32-24-16-12-10-8-6-4-2/h25-26,33-34,41-42,45-46H,3-24,27-32,35-40H2,1-2H3;24-25,32-33,41-42,45-46H,3-23,26-31,34-40H2,1-2H3;23-24,31-32,41-42,45-46H,3-22,25-30,33-40H2,1-2H3/b33-25+,34-26+;32-24+,33-25+;31-23+,32-24+
InChIKeyROVHNQVZVDZXCF-JLKKWXGISA-N
XLogP36.44
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds117
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002121.40
LogP ≤ 536.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate with MolForge

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Related Compounds

octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
CID 167389190
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate?
The IUPAC name of 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate (CID 160686500) is 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate.
What is the SMILES notation for 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate?
The canonical SMILES for 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate is CCCCCCC/C=C/C(CO)CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCC/C=C/C(CO)CCCCCCCC.CCCCCCC/C=C/C(CO)CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCC(/C=C/CCCCCCC)CO.CCCCCCCCC(/C=C/CCCCCCC(=O)OCCCCCCOC(=O)CCCCCC/C=C/C(CO)CCCCCCCC)CO.
What is the InChIKey of 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate?
The InChIKey is ROVHNQVZVDZXCF-JLKKWXGISA-N. The full InChI is InChI=1S/3C44H82O6/c1-3-5-7-9-15-23-31-41(39-45)33-25-17-11-13-19-27-35-43(47)49-37-29-21-22-30-38-50-44(48)36-28-20-14-12-18-26-34-42(40-46)32-24-16-10-8-6-4-2;1-3-5-7-9-11-16-24-32-42(40-46)34-26-18-14-20-28-36-44(48)50-38-30-22-21-29-37-49-43(47)35-27-19-13-12-17-25-33-41(39-45)31-23-15-10-8-6-4-2;1-3-5-7-9-11-15-23-31-41(39-45)33-25-17-13-19-27-35-43(47)49-37-29-21-22-30-38-50-44(48)36-28-20-14-18-26-34-42(40-46)32-24-16-12-10-8-6-4-2/h25-26,33-34,41-42,45-46H,3-24,27-32,35-40H2,1-2H3;24-25,32-33,41-42,45-46H,3-23,26-31,34-40H2,1-2H3;23-24,31-32,41-42,45-46H,3-22,25-30,33-40H2,1-2H3/b33-25+,34-26+;32-24+,33-25+;31-23+,32-24+.
What are the key properties of 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate?
6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate has a molecular weight of 2121.40 g/mol, XLogP of 36.44, 117 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate is sourced from PubChem (CID 160686500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).