4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid

C20H37NO4 — CID 167542214

IUPAC4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)OC(=O)CCCN1CCCC1
InChIInChI=1S/C20H37NO4/c1-2-3-4-5-6-7-11-18(13-14-19(22)23)25-20(24)12-10-17-21-15-8-9-16-21/h18H,2-17H2,1H3,(H,22,23)
InChIKeyBINOQMGYTSIIHH-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.39
Rot. Bonds15

About 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid

4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid (PubChem CID 167542214) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid.

Molecular Properties

Compound Name4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
PubChem CID167542214
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)OC(=O)CCCN1CCCC1
InChIInChI=1S/C20H37NO4/c1-2-3-4-5-6-7-11-18(13-14-19(22)23)25-20(24)12-10-17-21-15-8-9-16-21/h18H,2-17H2,1H3,(H,22,23)
InChIKeyBINOQMGYTSIIHH-UHFFFAOYSA-N
XLogP4.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
4-tetracosanoyloxyicosanoic acid
CID 133051659
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
4-tetradecanoyloxydocosanoic acid
CID 133048429
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
CID 164730047
6-tetracosanoyloxytetracosanoic acid
CID 133051698
9-heptadecanoyloxytricosanoic acid
CID 138132695
11-tetracosanoyloxytetracosanoic acid
CID 133051703
7-tetradecanoyloxytridecanoic acid
CID 138283665
6-icosanoyloxyheptadecanoic acid
CID 133049945

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid?
The IUPAC name of 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid (CID 167542214) is 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid.
What is the SMILES notation for 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid?
The canonical SMILES for 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid is CCCCCCCCC(CCC(=O)O)OC(=O)CCCN1CCCC1.
What is the InChIKey of 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid?
The InChIKey is BINOQMGYTSIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-2-3-4-5-6-7-11-18(13-14-19(22)23)25-20(24)12-10-17-21-15-8-9-16-21/h18H,2-17H2,1H3,(H,22,23).
What are the key properties of 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid?
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid has a molecular weight of 355.52 g/mol, XLogP of 4.39, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid is sourced from PubChem (CID 167542214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).