diethyl (Z)-icos-10-enedioate

C24H44O4 — CID 135062362

IUPACdiethyl (Z)-icos-10-enedioate
SMILESCCOC(=O)CCCCCCCC/C=C\CCCCCCCCC(=O)OCC
InChIInChI=1S/C24H44O4/c1-3-27-23(25)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24(26)28-4-2/h5-6H,3-4,7-22H2,1-2H3/b6-5-
InChIKeyBJTANIBSUDPQAV-WAYWQWQTSA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds20

About diethyl (Z)-icos-10-enedioate

diethyl (Z)-icos-10-enedioate (PubChem CID 135062362) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is diethyl (Z)-icos-10-enedioate.

Molecular Properties

Compound Namediethyl (Z)-icos-10-enedioate
PubChem CID135062362
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namediethyl (Z)-icos-10-enedioate
SMILESCCOC(=O)CCCCCCCC/C=C\CCCCCCCCC(=O)OCC
InChIInChI=1S/C24H44O4/c1-3-27-23(25)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24(26)28-4-2/h5-6H,3-4,7-22H2,1-2H3/b6-5-
InChIKeyBJTANIBSUDPQAV-WAYWQWQTSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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 (Z)-icos-10-enedioate?
The IUPAC name of diethyl (Z)-icos-10-enedioate (CID 135062362) is diethyl (Z)-icos-10-enedioate.
What is the SMILES notation for diethyl (Z)-icos-10-enedioate?
The canonical SMILES for diethyl (Z)-icos-10-enedioate is CCOC(=O)CCCCCCCC/C=C\CCCCCCCCC(=O)OCC.
What is the InChIKey of diethyl (Z)-icos-10-enedioate?
The InChIKey is BJTANIBSUDPQAV-WAYWQWQTSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-27-23(25)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24(26)28-4-2/h5-6H,3-4,7-22H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-icos-10-enedioate?
diethyl (Z)-icos-10-enedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-icos-10-enedioate is sourced from PubChem (CID 135062362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).