[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate

C41H79NO4 — CID 174212754

IUPAC[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1CCCN1C(=O)CC[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(45)46-37-38-31-30-36-42(38)40(44)35-34-39(43)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h38-39,43H,3-37H2,1-2H3/t38?,39-/m1/s1
InChIKeyIEEGXPDZJWPDND-KLMICZSBSA-N
MW650.09 g/mol
LogP12.01
Rot. Bonds34

About [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate

[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate (PubChem CID 174212754) has the molecular formula C41H79NO4 and a molecular weight of 650.09 g/mol. Its IUPAC name is [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate.

Molecular Properties

Compound Name[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
PubChem CID174212754
Molecular FormulaC41H79NO4
Molecular Weight650.09 g/mol
Exact Mass649.60
IUPAC Name[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1CCCN1C(=O)CC[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(45)46-37-38-31-30-36-42(38)40(44)35-34-39(43)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h38-39,43H,3-37H2,1-2H3/t38?,39-/m1/s1
InChIKeyIEEGXPDZJWPDND-KLMICZSBSA-N
XLogP12.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 512.01
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

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethane;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one
CID 176969615
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 68767212
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
ethyl 5-hydroxyhexadecanoate
CID 171612820
4-hydroxy-1-(3-hydroxypiperidin-1-yl)decan-1-one
CID 136558785
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599

Frequently Asked Questions

What is the IUPAC name of [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate?
The IUPAC name of [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate (CID 174212754) is [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate.
What is the SMILES notation for [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate?
The canonical SMILES for [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1CCCN1C(=O)CC[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate?
The InChIKey is IEEGXPDZJWPDND-KLMICZSBSA-N. The full InChI is InChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(45)46-37-38-31-30-36-42(38)40(44)35-34-39(43)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h38-39,43H,3-37H2,1-2H3/t38?,39-/m1/s1.
What are the key properties of [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate?
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate has a molecular weight of 650.09 g/mol, XLogP of 12.01, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate is sourced from PubChem (CID 174212754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).