(Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid

C44H81NO4 — CID 68663508

IUPAC(Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCN1CCCC1
InChIInChI=1S/C44H81NO4/c1-2-3-4-5-6-7-8-9-11-16-19-22-25-28-31-36-44(48)49-41-42(37-40-45-38-32-33-39-45)34-29-26-23-20-17-14-12-10-13-15-18-21-24-27-30-35-43(46)47/h9-11,13,42H,2-8,12,14-41H2,1H3,(H,46,47)/b11-9-,13-10-
InChIKeyFCAUZCFSIPBVSY-VYXXYXFFSA-N
MW688.13 g/mol
LogP13.16
Rot. Bonds37

About (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid

(Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid (PubChem CID 68663508) has the molecular formula C44H81NO4 and a molecular weight of 688.13 g/mol. Its IUPAC name is (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid.

Molecular Properties

Compound Name(Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid
PubChem CID68663508
Molecular FormulaC44H81NO4
Molecular Weight688.13 g/mol
Exact Mass687.62
IUPAC Name(Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCN1CCCC1
InChIInChI=1S/C44H81NO4/c1-2-3-4-5-6-7-8-9-11-16-19-22-25-28-31-36-44(48)49-41-42(37-40-45-38-32-33-39-45)34-29-26-23-20-17-14-12-10-13-15-18-21-24-27-30-35-43(46)47/h9-11,13,42H,2-8,12,14-41H2,1H3,(H,46,47)/b11-9-,13-10-
InChIKeyFCAUZCFSIPBVSY-VYXXYXFFSA-N
XLogP13.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.13
LogP ≤ 513.16
H-Bond Donors ≤ 51
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 (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid?
The IUPAC name of (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid (CID 68663508) is (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid.
What is the SMILES notation for (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid?
The canonical SMILES for (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCN1CCCC1.
What is the InChIKey of (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid?
The InChIKey is FCAUZCFSIPBVSY-VYXXYXFFSA-N. The full InChI is InChI=1S/C44H81NO4/c1-2-3-4-5-6-7-8-9-11-16-19-22-25-28-31-36-44(48)49-41-42(37-40-45-38-32-33-39-45)34-29-26-23-20-17-14-12-10-13-15-18-21-24-27-30-35-43(46)47/h9-11,13,42H,2-8,12,14-41H2,1H3,(H,46,47)/b11-9-,13-10-.
What are the key properties of (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid?
(Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid has a molecular weight of 688.13 g/mol, XLogP of 13.16, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-19-[[(Z)-octadec-9-enoyl]oxymethyl]-21-pyrrolidin-1-ylhenicos-9-enoic acid is sourced from PubChem (CID 68663508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).