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

C29H55NO4 — CID 22386437

IUPAC[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCCC(CC(=O)N1CCCC1CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C29H55NO4/c1-3-5-7-9-11-12-14-15-17-21-27(24-28(32)30-23-19-20-26(30)25-31)34-29(33)22-18-16-13-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3
InChIKeyVRWPNKMUOXXKLR-UHFFFAOYSA-N
MW481.76 g/mol
LogP7.33
Rot. Bonds22

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

[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate (PubChem CID 22386437) has the molecular formula C29H55NO4 and a molecular weight of 481.76 g/mol. Its IUPAC name is [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate.

Molecular Properties

Compound Name[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
PubChem CID22386437
Molecular FormulaC29H55NO4
Molecular Weight481.76 g/mol
Exact Mass481.41
IUPAC Name[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCCC(CC(=O)N1CCCC1CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C29H55NO4/c1-3-5-7-9-11-12-14-15-17-21-27(24-28(32)30-23-19-20-26(30)25-31)34-29(33)22-18-16-13-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3
InChIKeyVRWPNKMUOXXKLR-UHFFFAOYSA-N
XLogP7.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 57.33
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] decanoate?
The IUPAC name of [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate (CID 22386437) is [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate.
What is the SMILES notation for [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate?
The canonical SMILES for [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate is CCCCCCCCCCCC(CC(=O)N1CCCC1CO)OC(=O)CCCCCCCCC.
What is the InChIKey of [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate?
The InChIKey is VRWPNKMUOXXKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO4/c1-3-5-7-9-11-12-14-15-17-21-27(24-28(32)30-23-19-20-26(30)25-31)34-29(33)22-18-16-13-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3.
What are the key properties of [1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate?
[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate has a molecular weight of 481.76 g/mol, XLogP of 7.33, 22 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] decanoate is sourced from PubChem (CID 22386437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).