(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid

C74H140O8 — CID 158662480

IUPAC(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid
SMILESCCCCCCC/C=C/C(CCCCCCCC(=O)O)COC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCC(/C=C/CCCCCCC(=O)O)CCCCCCCC
InChIInChI=1S/2C37H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-25-29-33-37(40)41-34-35(30-26-22-10-8-6-4-2)31-27-23-20-21-24-28-32-36(38)39;1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-37(40)41-34-35(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-36(38)39/h27,31,35H,3-26,28-30,32-34H2,1-2H3,(H,38,39);26,30,35H,3-25,27-29,31-34H2,1-2H3,(H,38,39)/b31-27+;30-26+
InChIKeyICXSXJNCYRMSIM-FICJKUHLSA-N
MW1157.93 g/mol
LogP24.28
Rot. Bonds66

About (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid

(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid (PubChem CID 158662480) has the molecular formula C74H140O8 and a molecular weight of 1157.93 g/mol. Its IUPAC name is (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid.

Molecular Properties

Compound Name(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid
PubChem CID158662480
Molecular FormulaC74H140O8
Molecular Weight1157.93 g/mol
Exact Mass1157.05
IUPAC Name(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid
SMILESCCCCCCC/C=C/C(CCCCCCCC(=O)O)COC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCC(/C=C/CCCCCCC(=O)O)CCCCCCCC
InChIInChI=1S/2C37H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-25-29-33-37(40)41-34-35(30-26-22-10-8-6-4-2)31-27-23-20-21-24-28-32-36(38)39;1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-37(40)41-34-35(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-36(38)39/h27,31,35H,3-26,28-30,32-34H2,1-2H3,(H,38,39);26,30,35H,3-25,27-29,31-34H2,1-2H3,(H,38,39)/b31-27+;30-26+
InChIKeyICXSXJNCYRMSIM-FICJKUHLSA-N
XLogP24.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.93
LogP ≤ 524.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid with MolForge

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Related Compounds

10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262
(Z)-8-octadecanoyloxyhexadec-9-enoic acid
CID 138144670
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
CID 138235841
(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid
CID 118495932
(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid
CID 118495914
(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
CID 138195146

Frequently Asked Questions

What is the IUPAC name of (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid?
The IUPAC name of (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid (CID 158662480) is (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid.
What is the SMILES notation for (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid?
The canonical SMILES for (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid is CCCCCCC/C=C/C(CCCCCCCC(=O)O)COC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCC(/C=C/CCCCCCC(=O)O)CCCCCCCC.
What is the InChIKey of (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid?
The InChIKey is ICXSXJNCYRMSIM-FICJKUHLSA-N. The full InChI is InChI=1S/2C37H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-25-29-33-37(40)41-34-35(30-26-22-10-8-6-4-2)31-27-23-20-21-24-28-32-36(38)39;1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-37(40)41-34-35(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-36(38)39/h27,31,35H,3-26,28-30,32-34H2,1-2H3,(H,38,39);26,30,35H,3-25,27-29,31-34H2,1-2H3,(H,38,39)/b31-27+;30-26+.
What are the key properties of (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid?
(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid has a molecular weight of 1157.93 g/mol, XLogP of 24.28, 66 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid is sourced from PubChem (CID 158662480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).