(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid

C44H81NO4 — CID 152587343

IUPAC(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCN1CCCC1)C(CCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C44H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43(46)49-40-41(36-39-45-37-32-33-38-45)42(44(47)48)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-42H,3-16,21-40H2,1-2H3,(H,47,48)/b19-17-,20-18-
InChIKeyYUSUFMMFWOUQMU-CLFAGFIQSA-N
MW688.13 g/mol
LogP13.02
Rot. Bonds36

About (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid

(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid (PubChem CID 152587343) has the molecular formula C44H81NO4 and a molecular weight of 688.13 g/mol. Its IUPAC name is (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid
PubChem CID152587343
Molecular FormulaC44H81NO4
Molecular Weight688.13 g/mol
Exact Mass687.62
IUPAC Name(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCN1CCCC1)C(CCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C44H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43(46)49-40-41(36-39-45-37-32-33-38-45)42(44(47)48)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-42H,3-16,21-40H2,1-2H3,(H,47,48)/b19-17-,20-18-
InChIKeyYUSUFMMFWOUQMU-CLFAGFIQSA-N
XLogP13.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.13
LogP ≤ 513.02
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'}

Analyze (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 165146545
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323
[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 176968823
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664153

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid?
The IUPAC name of (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid (CID 152587343) is (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid.
What is the SMILES notation for (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid?
The canonical SMILES for (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCN1CCCC1)C(CCCCCC/C=C\CCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid?
The InChIKey is YUSUFMMFWOUQMU-CLFAGFIQSA-N. The full InChI is InChI=1S/C44H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43(46)49-40-41(36-39-45-37-32-33-38-45)42(44(47)48)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-42H,3-16,21-40H2,1-2H3,(H,47,48)/b19-17-,20-18-.
What are the key properties of (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid?
(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid has a molecular weight of 688.13 g/mol, XLogP of 13.02, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid is sourced from PubChem (CID 152587343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).