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

C38H70O4 — CID 5378708

IUPAC2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyNKSOSPOXQKNIKJ-CLFAGFIQSA-N
MW590.97 g/mol
LogP12.15
Rot. Bonds33

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

2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate (PubChem CID 5378708) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate
PubChem CID5378708
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyNKSOSPOXQKNIKJ-CLFAGFIQSA-N
XLogP12.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 512.15
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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate (CID 5378708) is 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate?
The InChIKey is NKSOSPOXQKNIKJ-CLFAGFIQSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate?
2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate has a molecular weight of 590.97 g/mol, XLogP of 12.15, 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]oxyethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5378708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).