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

C39H72O4 — CID 6436863

IUPAC2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-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-AUYXYSRISA-N
MW605.00 g/mol
LogP12.54
Rot. Bonds33

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

2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate (PubChem CID 6436863) has the molecular formula C39H72O4 and a molecular weight of 605.00 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate
PubChem CID6436863
Molecular FormulaC39H72O4
Molecular Weight605.00 g/mol
Exact Mass604.54
IUPAC Name2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-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-AUYXYSRISA-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

Triolein
CID 5497163
Ethyl Oleate
CID 5363269
Glyceryl Monooleate
CID 5283468
Methyl Oleate
CID 5364509
Monolinolein
CID 6436630
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Trilinolein
CID 5322095
Ethyl linolenate
CID 5367460
2-Oleoylglycerol
CID 5319879
Polyoxyethylene dioleate
CID 5378708
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate (CID 6436863) is 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate?
The InChIKey is UMHYVXGZRGOICM-AUYXYSRISA-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-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate?
2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-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-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).