methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid

C25H49NO5 — CID 156850264

IUPACmethanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid
SMILESCC(C)OCC1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)O.CO
InChIInChI=1S/C24H45NO4.CH4O/c1-21(2)29-20-22-16-15-19-25(22)23(26)17-13-11-9-7-5-3-4-6-8-10-12-14-18-24(27)28;1-2/h21-22H,3-20H2,1-2H3,(H,27,28);2H,1H3
InChIKeyAXRJHVGAKRSRPV-UHFFFAOYSA-N
MW443.67 g/mol
LogP5.56
Rot. Bonds18

About methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid

methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid (PubChem CID 156850264) has the molecular formula C25H49NO5 and a molecular weight of 443.67 g/mol. Its IUPAC name is methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid.

Molecular Properties

Compound Namemethanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid
PubChem CID156850264
Molecular FormulaC25H49NO5
Molecular Weight443.67 g/mol
Exact Mass443.36
IUPAC Namemethanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid
SMILESCC(C)OCC1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)O.CO
InChIInChI=1S/C24H45NO4.CH4O/c1-21(2)29-20-22-16-15-19-25(22)23(26)17-13-11-9-7-5-3-4-6-8-10-12-14-18-24(27)28;1-2/h21-22H,3-20H2,1-2H3,(H,27,28);2H,1H3
InChIKeyAXRJHVGAKRSRPV-UHFFFAOYSA-N
XLogP5.56
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-Hydroxyoctyl)-5-oxopyrrolidin-1-YL]heptanoic acid
CID 44269516
Dipalmitoyl hydroxyproline
CID 170556
7-[(S)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269486
Cetylhydroxyproline palmitamide
CID 71587803
7-[(R)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269464
Hydroxyproline palmitamide
CID 14993929
N-stearoyl-hydroxyproline
CID 140326417
1-Hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid
CID 3030783
1-Palmitoyl-4-palmitoyloxyproline
CID 9963239
(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 71587937
L-Proline, N-(hexanoyl)-, octyl ester
CID 91695490
L-Proline, N-(hexanoyl)-, decyl ester
CID 91695491

Frequently Asked Questions

What is the IUPAC name of methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid?
The IUPAC name of methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid (CID 156850264) is methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid.
What is the SMILES notation for methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid?
The canonical SMILES for methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid is CC(C)OCC1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)O.CO.
What is the InChIKey of methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid?
The InChIKey is AXRJHVGAKRSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4.CH4O/c1-21(2)29-20-22-16-15-19-25(22)23(26)17-13-11-9-7-5-3-4-6-8-10-12-14-18-24(27)28;1-2/h21-22H,3-20H2,1-2H3,(H,27,28);2H,1H3.
What are the key properties of methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid?
methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid has a molecular weight of 443.67 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;16-oxo-16-[2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexadecanoic acid is sourced from PubChem (CID 156850264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).