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

C25H46O4 — CID 88549263

IUPACdioctyl (Z)-2-ethyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CC)=C(/CCC)C(=O)OCCCCCCCC
InChIInChI=1S/C25H46O4/c1-5-9-11-13-15-17-20-28-24(26)22(8-4)23(19-7-3)25(27)29-21-18-16-14-12-10-6-2/h5-21H2,1-4H3/b23-22-
InChIKeyVJEVXYKWHKDKSN-FCQUAONHSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds19

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

dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate (PubChem CID 88549263) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl (Z)-2-ethyl-3-propylbut-2-enedioate
PubChem CID88549263
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namedioctyl (Z)-2-ethyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CC)=C(/CCC)C(=O)OCCCCCCCC
InChIInChI=1S/C25H46O4/c1-5-9-11-13-15-17-20-28-24(26)22(8-4)23(19-7-3)25(27)29-21-18-16-14-12-10-6-2/h5-21H2,1-4H3/b23-22-
InChIKeyVJEVXYKWHKDKSN-FCQUAONHSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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-ethyl-3-propylbut-2-enedioate?
The IUPAC name of dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate (CID 88549263) is dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate.
What is the SMILES notation for dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate?
The canonical SMILES for dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate is CCCCCCCCOC(=O)/C(CC)=C(/CCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate?
The InChIKey is VJEVXYKWHKDKSN-FCQUAONHSA-N. The full InChI is InChI=1S/C25H46O4/c1-5-9-11-13-15-17-20-28-24(26)22(8-4)23(19-7-3)25(27)29-21-18-16-14-12-10-6-2/h5-21H2,1-4H3/b23-22-.
What are the key properties of dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate?
dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate is sourced from PubChem (CID 88549263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).