bis[(Z)-non-3-enyl] decanedioate

C28H50O4 — CID 91712124

IUPACbis[(Z)-non-3-enyl] decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCC/C=C\CCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-26H2,1-2H3/b17-13-,18-14-
InChIKeyNHRKLPJLAZTUKG-JTFWXBGUSA-N
MW450.70 g/mol
LogP8.25
Rot. Bonds23

About bis[(Z)-non-3-enyl] decanedioate

bis[(Z)-non-3-enyl] decanedioate (PubChem CID 91712124) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is bis[(Z)-non-3-enyl] decanedioate.

Molecular Properties

Compound Namebis[(Z)-non-3-enyl] decanedioate
PubChem CID91712124
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Namebis[(Z)-non-3-enyl] decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCC/C=C\CCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-26H2,1-2H3/b17-13-,18-14-
InChIKeyNHRKLPJLAZTUKG-JTFWXBGUSA-N
XLogP8.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-3-enyl] decanedioate?
The IUPAC name of bis[(Z)-non-3-enyl] decanedioate (CID 91712124) is bis[(Z)-non-3-enyl] decanedioate.
What is the SMILES notation for bis[(Z)-non-3-enyl] decanedioate?
The canonical SMILES for bis[(Z)-non-3-enyl] decanedioate is CCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCC/C=C\CCCCC.
What is the InChIKey of bis[(Z)-non-3-enyl] decanedioate?
The InChIKey is NHRKLPJLAZTUKG-JTFWXBGUSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-26H2,1-2H3/b17-13-,18-14-.
What are the key properties of bis[(Z)-non-3-enyl] decanedioate?
bis[(Z)-non-3-enyl] decanedioate has a molecular weight of 450.70 g/mol, XLogP of 8.25, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-3-enyl] decanedioate is sourced from PubChem (CID 91712124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).