methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate

C22H41NO5 — CID 21316507

IUPACmethyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate
SMILESCCCCCC(C)(O)CCCN1C(=O)CC(O)C1CCCCCCC(=O)OC
InChIInChI=1S/C22H41NO5/c1-4-5-10-14-22(2,27)15-11-16-23-18(19(24)17-20(23)25)12-8-6-7-9-13-21(26)28-3/h18-19,24,27H,4-17H2,1-3H3
InChIKeyWUPJTCNYMAPHJN-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.57
Rot. Bonds15

About methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate

methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate (PubChem CID 21316507) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate
PubChem CID21316507
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Namemethyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate
SMILESCCCCCC(C)(O)CCCN1C(=O)CC(O)C1CCCCCCC(=O)OC
InChIInChI=1S/C22H41NO5/c1-4-5-10-14-22(2,27)15-11-16-23-18(19(24)17-20(23)25)12-8-6-7-9-13-21(26)28-3/h18-19,24,27H,4-17H2,1-3H3
InChIKeyWUPJTCNYMAPHJN-UHFFFAOYSA-N
XLogP3.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate?
The IUPAC name of methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate (CID 21316507) is methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate.
What is the SMILES notation for methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate?
The canonical SMILES for methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate is CCCCCC(C)(O)CCCN1C(=O)CC(O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate?
The InChIKey is WUPJTCNYMAPHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-4-5-10-14-22(2,27)15-11-16-23-18(19(24)17-20(23)25)12-8-6-7-9-13-21(26)28-3/h18-19,24,27H,4-17H2,1-3H3.
What are the key properties of methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate?
methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate has a molecular weight of 399.57 g/mol, XLogP of 3.57, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-hydroxy-1-(4-hydroxy-4-methylnonyl)-5-oxopyrrolidin-2-yl]heptanoate is sourced from PubChem (CID 21316507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).