(9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid

C43H77NO3 — CID 68663284

IUPAC(9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCC/C=C\C/C=C\CCCCCCCC(=O)O)CN1CCCC1
InChIInChI=1S/C43H77NO3/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-34-39-47-41-42(40-44-37-32-33-38-44)35-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-36-43(45)46/h6-7,9-11,13,15,18,42H,2-5,8,12,14,16-17,19-41H2,1H3,(H,45,46)/b7-6-,10-9-,13-11-,18-15-
InChIKeySGECIYNKQNCTID-HHUQFZKISA-N
MW656.09 g/mol
LogP12.80
Rot. Bonds35

About (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid

(9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid (PubChem CID 68663284) has the molecular formula C43H77NO3 and a molecular weight of 656.09 g/mol. Its IUPAC name is (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid
PubChem CID68663284
Molecular FormulaC43H77NO3
Molecular Weight656.09 g/mol
Exact Mass655.59
IUPAC Name(9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCC/C=C\C/C=C\CCCCCCCC(=O)O)CN1CCCC1
InChIInChI=1S/C43H77NO3/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-34-39-47-41-42(40-44-37-32-33-38-44)35-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-36-43(45)46/h6-7,9-11,13,15,18,42H,2-5,8,12,14,16-17,19-41H2,1H3,(H,45,46)/b7-6-,10-9-,13-11-,18-15-
InChIKeySGECIYNKQNCTID-HHUQFZKISA-N
XLogP12.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.09
LogP ≤ 512.80
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 (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid (CID 68663284) is (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCC/C=C\C/C=C\CCCCCCCC(=O)O)CN1CCCC1.
What is the InChIKey of (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid?
The InChIKey is SGECIYNKQNCTID-HHUQFZKISA-N. The full InChI is InChI=1S/C43H77NO3/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-34-39-47-41-42(40-44-37-32-33-38-44)35-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-36-43(45)46/h6-7,9-11,13,15,18,42H,2-5,8,12,14,16-17,19-41H2,1H3,(H,45,46)/b7-6-,10-9-,13-11-,18-15-.
What are the key properties of (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid?
(9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid has a molecular weight of 656.09 g/mol, XLogP of 12.80, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-19-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]-20-pyrrolidin-1-ylicosa-9,12-dienoic acid is sourced from PubChem (CID 68663284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).