7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid

C22H41NO5 — CID 20563083

IUPAC7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid
SMILESCCCCCCCC(C)(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)O
InChIInChI=1S/C22H41NO5/c1-3-4-5-8-11-14-22(2,28)15-16-23-18(19(24)17-20(23)25)12-9-6-7-10-13-21(26)27/h18-19,24,28H,3-17H2,1-2H3,(H,26,27)
InChIKeyJELREVOJBXHWIO-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.88
Rot. Bonds16

About 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid

7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid (PubChem CID 20563083) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid
PubChem CID20563083
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid
SMILESCCCCCCCC(C)(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)O
InChIInChI=1S/C22H41NO5/c1-3-4-5-8-11-14-22(2,28)15-16-23-18(19(24)17-20(23)25)12-9-6-7-10-13-21(26)27/h18-19,24,28H,3-17H2,1-2H3,(H,26,27)
InChIKeyJELREVOJBXHWIO-UHFFFAOYSA-N
XLogP3.88
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-7-methyldodecanoic acid
CID 21420590
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
CID 171432322
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
ethyl 7-[1-(4-hydroxy-4-methylnonyl)-3,5-dioxopyrrolidin-2-yl]heptanoate
CID 21316516
(2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid
CID 171432317
hexanoic acid;2-methylpropan-2-ol
CID 161308342
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid
CID 54546160
4-hydroxy-4-methyloctanoic acid
CID 18462846

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
The IUPAC name of 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid (CID 20563083) is 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid.
What is the SMILES notation for 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
The canonical SMILES for 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid is CCCCCCCC(C)(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
The InChIKey is JELREVOJBXHWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-3-4-5-8-11-14-22(2,28)15-16-23-18(19(24)17-20(23)25)12-9-6-7-10-13-21(26)27/h18-19,24,28H,3-17H2,1-2H3,(H,26,27).
What are the key properties of 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid has a molecular weight of 399.57 g/mol, XLogP of 3.88, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid is sourced from PubChem (CID 20563083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).