ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate

C26H45NO7 — CID 13176847

IUPACethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCCCCCC(C)(O)CC(=O)N1CC(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C26H45NO7/c1-5-8-9-14-17-26(4,32)18-22(28)27-19-20(25(31)34-7-3)24(30)21(27)15-12-10-11-13-16-23(29)33-6-2/h20-21,32H,5-19H2,1-4H3
InChIKeyRKYHFCKVVUNJNG-UHFFFAOYSA-N
MW483.65 g/mol
LogP3.96
Rot. Bonds17

About ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate

ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate (PubChem CID 13176847) has the molecular formula C26H45NO7 and a molecular weight of 483.65 g/mol. Its IUPAC name is ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate
PubChem CID13176847
Molecular FormulaC26H45NO7
Molecular Weight483.65 g/mol
Exact Mass483.32
IUPAC Nameethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCCCCCC(C)(O)CC(=O)N1CC(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C26H45NO7/c1-5-8-9-14-17-26(4,32)18-22(28)27-19-20(25(31)34-7-3)24(30)21(27)15-12-10-11-13-16-23(29)33-6-2/h20-21,32H,5-19H2,1-4H3
InChIKeyRKYHFCKVVUNJNG-UHFFFAOYSA-N
XLogP3.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate (CID 13176847) is ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate is CCCCCCC(C)(O)CC(=O)N1CC(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate?
The InChIKey is RKYHFCKVVUNJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO7/c1-5-8-9-14-17-26(4,32)18-22(28)27-19-20(25(31)34-7-3)24(30)21(27)15-12-10-11-13-16-23(29)33-6-2/h20-21,32H,5-19H2,1-4H3.
What are the key properties of ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate?
ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate has a molecular weight of 483.65 g/mol, XLogP of 3.96, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-ethoxy-7-oxoheptyl)-1-(3-hydroxy-3-methylnonanoyl)-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 13176847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).