2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid

C40H74O6 — CID 118607740

IUPAC2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C(=O)O)C(OCCCCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C40H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37(39(41)42)38(40(43)44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38H,3-16,21-36H2,1-2H3,(H,41,42)(H,43,44)/b19-17-,20-18-
InChIKeyZUCAMIPILNKETA-CLFAGFIQSA-N
MW651.03 g/mol
LogP12.00
Rot. Bonds37

About 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid

2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid (PubChem CID 118607740) has the molecular formula C40H74O6 and a molecular weight of 651.03 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid
PubChem CID118607740
Molecular FormulaC40H74O6
Molecular Weight651.03 g/mol
Exact Mass650.55
IUPAC Name2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C(=O)O)C(OCCCCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C40H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37(39(41)42)38(40(43)44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38H,3-16,21-36H2,1-2H3,(H,41,42)(H,43,44)/b19-17-,20-18-
InChIKeyZUCAMIPILNKETA-CLFAGFIQSA-N
XLogP12.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 512.00
H-Bond Donors ≤ 52
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 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid?
The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid (CID 118607740) is 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid.
What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid?
The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid is CCCCCCCC/C=C\CCCCCCCCOC(C(=O)O)C(OCCCCCCCC/C=C\CCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid?
The InChIKey is ZUCAMIPILNKETA-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37(39(41)42)38(40(43)44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38H,3-16,21-36H2,1-2H3,(H,41,42)(H,43,44)/b19-17-,20-18-.
What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid?
2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid has a molecular weight of 651.03 g/mol, XLogP of 12.00, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid is sourced from PubChem (CID 118607740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).