diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate

C26H44O6 — CID 142796845

IUPACdiethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O/C(=C\C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H44O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)32-23(26(29)31-6-3)22-25(28)30-5-2/h13-14,22H,4-12,15-21H2,1-3H3/b14-13-,23-22-
InChIKeyMVTBVCJSNYGOGB-HTLLDSGSSA-N
MW452.63 g/mol
LogP6.58
Rot. Bonds20

About diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate

diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate (PubChem CID 142796845) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate
PubChem CID142796845
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namediethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O/C(=C\C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H44O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)32-23(26(29)31-6-3)22-25(28)30-5-2/h13-14,22H,4-12,15-21H2,1-3H3/b14-13-,23-22-
InChIKeyMVTBVCJSNYGOGB-HTLLDSGSSA-N
XLogP6.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate (CID 142796845) is diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate is CCCCCCCC/C=C\CCCCCCCC(=O)O/C(=C\C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate?
The InChIKey is MVTBVCJSNYGOGB-HTLLDSGSSA-N. The full InChI is InChI=1S/C26H44O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)32-23(26(29)31-6-3)22-25(28)30-5-2/h13-14,22H,4-12,15-21H2,1-3H3/b14-13-,23-22-.
What are the key properties of diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate?
diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate has a molecular weight of 452.63 g/mol, XLogP of 6.58, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate is sourced from PubChem (CID 142796845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).