2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate

C42H78O6 — CID 119026217

IUPAC2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)47-39-37-45-35-36-46-38-40-48-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyIFWVXSTYAPCLGQ-CLFAGFIQSA-N
MW679.08 g/mol
LogP12.18
Rot. Bonds39

About 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate

2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate (PubChem CID 119026217) has the molecular formula C42H78O6 and a molecular weight of 679.08 g/mol. Its IUPAC name is 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate
PubChem CID119026217
Molecular FormulaC42H78O6
Molecular Weight679.08 g/mol
Exact Mass678.58
IUPAC Name2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)47-39-37-45-35-36-46-38-40-48-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyIFWVXSTYAPCLGQ-CLFAGFIQSA-N
XLogP12.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.08
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate (CID 119026217) is 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
The InChIKey is IFWVXSTYAPCLGQ-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)47-39-37-45-35-36-46-38-40-48-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate has a molecular weight of 679.08 g/mol, XLogP of 12.18, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 119026217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).