[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate

C31H59NO4 — CID 22386430

IUPAC[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N1CCCC1CO
InChIInChI=1S/C31H59NO4/c1-3-5-7-9-11-13-15-17-19-23-29(26-30(34)32-25-21-22-28(32)27-33)36-31(35)24-20-18-16-14-12-10-8-6-4-2/h28-29,33H,3-27H2,1-2H3
InChIKeyCMESMVAFJJNPRP-UHFFFAOYSA-N
MW509.82 g/mol
LogP8.11
Rot. Bonds24

About [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate

[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 22386430) has the molecular formula C31H59NO4 and a molecular weight of 509.82 g/mol. Its IUPAC name is [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate
PubChem CID22386430
Molecular FormulaC31H59NO4
Molecular Weight509.82 g/mol
Exact Mass509.44
IUPAC Name[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N1CCCC1CO
InChIInChI=1S/C31H59NO4/c1-3-5-7-9-11-13-15-17-19-23-29(26-30(34)32-25-21-22-28(32)27-33)36-31(35)24-20-18-16-14-12-10-8-6-4-2/h28-29,33H,3-27H2,1-2H3
InChIKeyCMESMVAFJJNPRP-UHFFFAOYSA-N
XLogP8.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 58.11
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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Frequently Asked Questions

What is the IUPAC name of [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate?
The IUPAC name of [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate (CID 22386430) is [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate.
What is the SMILES notation for [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate?
The canonical SMILES for [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N1CCCC1CO.
What is the InChIKey of [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate?
The InChIKey is CMESMVAFJJNPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO4/c1-3-5-7-9-11-13-15-17-19-23-29(26-30(34)32-25-21-22-28(32)27-33)36-31(35)24-20-18-16-14-12-10-8-6-4-2/h28-29,33H,3-27H2,1-2H3.
What are the key properties of [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate?
[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 509.82 g/mol, XLogP of 8.11, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 22386430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).