methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

C23H37NO4 — CID 86295957

IUPACmethyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C23H37NO4/c1-5-6-10-17-23(2,3)20(25)15-13-19-14-16-21(26)24(19)18-11-8-7-9-12-22(27)28-4/h13,15,19-20,25H,5,7-9,11-12,14,16-18H2,1-4H3/b15-13+/t19-,20+/m0/s1
InChIKeyLJJNCVIWNFPFTG-VIDFKJSCSA-N
MW391.55 g/mol
LogP3.85
Rot. Bonds11

About methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 86295957) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID86295957
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Namemethyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C23H37NO4/c1-5-6-10-17-23(2,3)20(25)15-13-19-14-16-21(26)24(19)18-11-8-7-9-12-22(27)28-4/h13,15,19-20,25H,5,7-9,11-12,14,16-18H2,1-4H3/b15-13+/t19-,20+/m0/s1
InChIKeyLJJNCVIWNFPFTG-VIDFKJSCSA-N
XLogP3.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 86295957) is methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is CCC#CCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is LJJNCVIWNFPFTG-VIDFKJSCSA-N. The full InChI is InChI=1S/C23H37NO4/c1-5-6-10-17-23(2,3)20(25)15-13-19-14-16-21(26)24(19)18-11-8-7-9-12-22(27)28-4/h13,15,19-20,25H,5,7-9,11-12,14,16-18H2,1-4H3/b15-13+/t19-,20+/m0/s1.
What are the key properties of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 391.55 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 86295957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).