dioctadecyl (E)-but-2-enedioate

C40H76O4 — CID 6436351

IUPACdioctadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3/b36-35+
InChIKeyXHSDDKAGJYJAQM-ULDVOPSXSA-N
MW621.04 g/mol
LogP13.15
Rot. Bonds36

About dioctadecyl (E)-but-2-enedioate

dioctadecyl (E)-but-2-enedioate (PubChem CID 6436351) has the molecular formula C40H76O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is dioctadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Namedioctadecyl (E)-but-2-enedioate
PubChem CID6436351
Molecular FormulaC40H76O4
Molecular Weight621.04 g/mol
Exact Mass620.57
IUPAC Namedioctadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3/b36-35+
InChIKeyXHSDDKAGJYJAQM-ULDVOPSXSA-N
XLogP13.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.04
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioctadecyl (E)-but-2-enedioate?
The IUPAC name of dioctadecyl (E)-but-2-enedioate (CID 6436351) is dioctadecyl (E)-but-2-enedioate.
What is the SMILES notation for dioctadecyl (E)-but-2-enedioate?
The canonical SMILES for dioctadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl (E)-but-2-enedioate?
The InChIKey is XHSDDKAGJYJAQM-ULDVOPSXSA-N. The full InChI is InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3/b36-35+.
What are the key properties of dioctadecyl (E)-but-2-enedioate?
dioctadecyl (E)-but-2-enedioate has a molecular weight of 621.04 g/mol, XLogP of 13.15, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl (E)-but-2-enedioate is sourced from PubChem (CID 6436351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).