dioctan-4-yl (E)-but-2-enedioate

C20H36O4 — CID 91734309

IUPACdioctan-4-yl (E)-but-2-enedioate
SMILESCCCCC(CCC)OC(=O)/C=C/C(=O)OC(CCC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-13-17(11-7-3)23-19(21)15-16-20(22)24-18(12-8-4)14-10-6-2/h15-18H,5-14H2,1-4H3/b16-15+
InChIKeyPMFIYZLJOVVKFV-FOCLMDBBSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds14

About dioctan-4-yl (E)-but-2-enedioate

dioctan-4-yl (E)-but-2-enedioate (PubChem CID 91734309) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dioctan-4-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedioctan-4-yl (E)-but-2-enedioate
PubChem CID91734309
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedioctan-4-yl (E)-but-2-enedioate
SMILESCCCCC(CCC)OC(=O)/C=C/C(=O)OC(CCC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-13-17(11-7-3)23-19(21)15-16-20(22)24-18(12-8-4)14-10-6-2/h15-18H,5-14H2,1-4H3/b16-15+
InChIKeyPMFIYZLJOVVKFV-FOCLMDBBSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioctan-4-yl (E)-but-2-enedioate?
The IUPAC name of dioctan-4-yl (E)-but-2-enedioate (CID 91734309) is dioctan-4-yl (E)-but-2-enedioate.
What is the SMILES notation for dioctan-4-yl (E)-but-2-enedioate?
The canonical SMILES for dioctan-4-yl (E)-but-2-enedioate is CCCCC(CCC)OC(=O)/C=C/C(=O)OC(CCC)CCCC.
What is the InChIKey of dioctan-4-yl (E)-but-2-enedioate?
The InChIKey is PMFIYZLJOVVKFV-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-13-17(11-7-3)23-19(21)15-16-20(22)24-18(12-8-4)14-10-6-2/h15-18H,5-14H2,1-4H3/b16-15+.
What are the key properties of dioctan-4-yl (E)-but-2-enedioate?
dioctan-4-yl (E)-but-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-4-yl (E)-but-2-enedioate is sourced from PubChem (CID 91734309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).