dioctyl (Z)-2-butyl-3-propylbut-2-enedioate

C27H50O4 — CID 88549337

IUPACdioctyl (Z)-2-butyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CCC)=C(/CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-5-9-12-14-16-18-22-30-26(28)24(20-8-4)25(21-11-7-3)27(29)31-23-19-17-15-13-10-6-2/h5-23H2,1-4H3/b25-24-
InChIKeyLNLXAHFKQGHDBO-IZHYLOQSSA-N
MW438.69 g/mol
LogP8.08
Rot. Bonds21

About dioctyl (Z)-2-butyl-3-propylbut-2-enedioate

dioctyl (Z)-2-butyl-3-propylbut-2-enedioate (PubChem CID 88549337) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is dioctyl (Z)-2-butyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl (Z)-2-butyl-3-propylbut-2-enedioate
PubChem CID88549337
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Namedioctyl (Z)-2-butyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CCC)=C(/CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-5-9-12-14-16-18-22-30-26(28)24(20-8-4)25(21-11-7-3)27(29)31-23-19-17-15-13-10-6-2/h5-23H2,1-4H3/b25-24-
InChIKeyLNLXAHFKQGHDBO-IZHYLOQSSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.08
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 dioctyl (Z)-2-butyl-3-propylbut-2-enedioate?
The IUPAC name of dioctyl (Z)-2-butyl-3-propylbut-2-enedioate (CID 88549337) is dioctyl (Z)-2-butyl-3-propylbut-2-enedioate.
What is the SMILES notation for dioctyl (Z)-2-butyl-3-propylbut-2-enedioate?
The canonical SMILES for dioctyl (Z)-2-butyl-3-propylbut-2-enedioate is CCCCCCCCOC(=O)/C(CCC)=C(/CCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (Z)-2-butyl-3-propylbut-2-enedioate?
The InChIKey is LNLXAHFKQGHDBO-IZHYLOQSSA-N. The full InChI is InChI=1S/C27H50O4/c1-5-9-12-14-16-18-22-30-26(28)24(20-8-4)25(21-11-7-3)27(29)31-23-19-17-15-13-10-6-2/h5-23H2,1-4H3/b25-24-.
What are the key properties of dioctyl (Z)-2-butyl-3-propylbut-2-enedioate?
dioctyl (Z)-2-butyl-3-propylbut-2-enedioate has a molecular weight of 438.69 g/mol, XLogP of 8.08, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (Z)-2-butyl-3-propylbut-2-enedioate is sourced from PubChem (CID 88549337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).