2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate

C39H72O4 — CID 14692903

IUPAC2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18+,21-19+
InChIKeyUMHYVXGZRGOICM-FRCMOREXSA-N
MW605.00 g/mol
LogP12.54
Rot. Bonds33

About 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate

2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate (PubChem CID 14692903) has the molecular formula C39H72O4 and a molecular weight of 605.00 g/mol. Its IUPAC name is 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
PubChem CID14692903
Molecular FormulaC39H72O4
Molecular Weight605.00 g/mol
Exact Mass604.54
IUPAC Name2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18+,21-19+
InChIKeyUMHYVXGZRGOICM-FRCMOREXSA-N
XLogP12.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.00
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
CID 88562121
2-methoxypropyl octadec-9-enoate
CID 72660437
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165194567
[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropyl] octadecanoate
CID 131754350
[(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate
CID 134753931
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165304383
[1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
CID 138250232
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 165278351
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
CID 132974969

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
The IUPAC name of 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate (CID 14692903) is 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate.
What is the SMILES notation for 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
The canonical SMILES for 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
The InChIKey is UMHYVXGZRGOICM-FRCMOREXSA-N. The full InChI is InChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18+,21-19+.
What are the key properties of 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate has a molecular weight of 605.00 g/mol, XLogP of 12.54, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate is sourced from PubChem (CID 14692903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).