2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid

C22H39NO5 — CID 167676890

IUPAC2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid
SMILESCCCCCCCCCCOC(=O)C(C)C(CC(C)N1CCCC1=O)C(=O)O
InChIInChI=1S/C22H39NO5/c1-4-5-6-7-8-9-10-11-15-28-22(27)18(3)19(21(25)26)16-17(2)23-14-12-13-20(23)24/h17-19H,4-16H2,1-3H3,(H,25,26)
InChIKeyUYHQOEAQXBYPCN-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.41
Rot. Bonds15

About 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid

2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid (PubChem CID 167676890) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid
PubChem CID167676890
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid
SMILESCCCCCCCCCCOC(=O)C(C)C(CC(C)N1CCCC1=O)C(=O)O
InChIInChI=1S/C22H39NO5/c1-4-5-6-7-8-9-10-11-15-28-22(27)18(3)19(21(25)26)16-17(2)23-14-12-13-20(23)24/h17-19H,4-16H2,1-3H3,(H,25,26)
InChIKeyUYHQOEAQXBYPCN-UHFFFAOYSA-N
XLogP4.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid with MolForge

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Related Compounds

butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081
propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate
CID 70443541
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193
butyl 2-hydroxypropanoate;cyclohexanone
CID 163741841
1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one
CID 21273082
2-[4-(2-oxopyrrolidin-1-yl)pentanoyloxy]ethyl 5-(2-oxopyrrolidin-1-yl)hexanoate
CID 118547320
1-decan-3-ylpyrrolidin-2-one
CID 175032444

Frequently Asked Questions

What is the IUPAC name of 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid (CID 167676890) is 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid is CCCCCCCCCCOC(=O)C(C)C(CC(C)N1CCCC1=O)C(=O)O.
What is the InChIKey of 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid?
The InChIKey is UYHQOEAQXBYPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-4-5-6-7-8-9-10-11-15-28-22(27)18(3)19(21(25)26)16-17(2)23-14-12-13-20(23)24/h17-19H,4-16H2,1-3H3,(H,25,26).
What are the key properties of 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid?
2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid has a molecular weight of 397.56 g/mol, XLogP of 4.41, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 167676890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).