bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate

C40H74O5 — CID 5385640

IUPACbis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39(42)37-38(41)40(43)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38,41H,3-16,21-37H2,1-2H3/b19-17-,20-18-
InChIKeyMBPUYGZEDYDAHA-CLFAGFIQSA-N
MW635.03 g/mol
LogP11.90
Rot. Bonds35

About bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate

bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate (PubChem CID 5385640) has the molecular formula C40H74O5 and a molecular weight of 635.03 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate
PubChem CID5385640
Molecular FormulaC40H74O5
Molecular Weight635.03 g/mol
Exact Mass634.55
IUPAC Namebis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39(42)37-38(41)40(43)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38,41H,3-16,21-37H2,1-2H3/b19-17-,20-18-
InChIKeyMBPUYGZEDYDAHA-CLFAGFIQSA-N
XLogP11.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-octadec-9-enyl] 2-hydroxybutanedioate?
The IUPAC name of bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate (CID 5385640) is bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate?
The InChIKey is MBPUYGZEDYDAHA-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39(42)37-38(41)40(43)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38,41H,3-16,21-37H2,1-2H3/b19-17-,20-18-.
What are the key properties of bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate?
bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate has a molecular weight of 635.03 g/mol, XLogP of 11.90, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enyl] 2-hydroxybutanedioate is sourced from PubChem (CID 5385640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).