(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid

C40H72O4 — CID 25152415

IUPAC(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CC(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)35-37(36-40(43)44)39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,43,44)/b19-17-,20-18-
InChIKeyPWWZRHOGQLBFPI-CLFAGFIQSA-N
MW617.01 g/mol
LogP12.68
Rot. Bonds35

About (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid

(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid (PubChem CID 25152415) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid
PubChem CID25152415
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Name(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CC(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)35-37(36-40(43)44)39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,43,44)/b19-17-,20-18-
InChIKeyPWWZRHOGQLBFPI-CLFAGFIQSA-N
XLogP12.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid?
The IUPAC name of (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid (CID 25152415) is (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid.
What is the SMILES notation for (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid?
The canonical SMILES for (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)CC(CC(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid?
The InChIKey is PWWZRHOGQLBFPI-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)35-37(36-40(43)44)39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,43,44)/b19-17-,20-18-.
What are the key properties of (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid?
(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid has a molecular weight of 617.01 g/mol, XLogP of 12.68, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid is sourced from PubChem (CID 25152415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).