bis(16-methylheptadecyl) (E)-but-2-enedioate

C40H76O4 — CID 22251403

IUPACbis(16-methylheptadecyl) (E)-but-2-enedioate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O4/c1-37(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-35-43-39(41)33-34-40(42)44-36-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(3)4/h33-34,37-38H,5-32,35-36H2,1-4H3/b34-33+
InChIKeyUNZOESWLBMZBEY-JEIPZWNWSA-N
MW621.04 g/mol
LogP12.86
Rot. Bonds34

About bis(16-methylheptadecyl) (E)-but-2-enedioate

bis(16-methylheptadecyl) (E)-but-2-enedioate (PubChem CID 22251403) has the molecular formula C40H76O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is bis(16-methylheptadecyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(16-methylheptadecyl) (E)-but-2-enedioate
PubChem CID22251403
Molecular FormulaC40H76O4
Molecular Weight621.04 g/mol
Exact Mass620.57
IUPAC Namebis(16-methylheptadecyl) (E)-but-2-enedioate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O4/c1-37(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-35-43-39(41)33-34-40(42)44-36-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(3)4/h33-34,37-38H,5-32,35-36H2,1-4H3/b34-33+
InChIKeyUNZOESWLBMZBEY-JEIPZWNWSA-N
XLogP12.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.04
LogP ≤ 512.86
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 bis(16-methylheptadecyl) (E)-but-2-enedioate?
The IUPAC name of bis(16-methylheptadecyl) (E)-but-2-enedioate (CID 22251403) is bis(16-methylheptadecyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(16-methylheptadecyl) (E)-but-2-enedioate?
The canonical SMILES for bis(16-methylheptadecyl) (E)-but-2-enedioate is CC(C)CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(16-methylheptadecyl) (E)-but-2-enedioate?
The InChIKey is UNZOESWLBMZBEY-JEIPZWNWSA-N. The full InChI is InChI=1S/C40H76O4/c1-37(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-35-43-39(41)33-34-40(42)44-36-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(3)4/h33-34,37-38H,5-32,35-36H2,1-4H3/b34-33+.
What are the key properties of bis(16-methylheptadecyl) (E)-but-2-enedioate?
bis(16-methylheptadecyl) (E)-but-2-enedioate has a molecular weight of 621.04 g/mol, XLogP of 12.86, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16-methylheptadecyl) (E)-but-2-enedioate is sourced from PubChem (CID 22251403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).