diethyl octadec-9-enedioate

C22H40O4 — CID 85342095

IUPACdiethyl octadec-9-enedioate
SMILESCCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C22H40O4/c1-3-25-21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)26-4-2/h5-6H,3-4,7-20H2,1-2H3
InChIKeyXYYYTMRNIVMHEP-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds18

About diethyl octadec-9-enedioate

diethyl octadec-9-enedioate (PubChem CID 85342095) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is diethyl octadec-9-enedioate.

Molecular Properties

Compound Namediethyl octadec-9-enedioate
PubChem CID85342095
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namediethyl octadec-9-enedioate
SMILESCCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C22H40O4/c1-3-25-21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)26-4-2/h5-6H,3-4,7-20H2,1-2H3
InChIKeyXYYYTMRNIVMHEP-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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 diethyl octadec-9-enedioate?
The IUPAC name of diethyl octadec-9-enedioate (CID 85342095) is diethyl octadec-9-enedioate.
What is the SMILES notation for diethyl octadec-9-enedioate?
The canonical SMILES for diethyl octadec-9-enedioate is CCOC(=O)CCCCCCCC=CCCCCCCCC(=O)OCC.
What is the InChIKey of diethyl octadec-9-enedioate?
The InChIKey is XYYYTMRNIVMHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-25-21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)26-4-2/h5-6H,3-4,7-20H2,1-2H3.
What are the key properties of diethyl octadec-9-enedioate?
diethyl octadec-9-enedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl octadec-9-enedioate is sourced from PubChem (CID 85342095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).