7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid

C21H35NO4 — CID 90425621

IUPAC7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(C)C(O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H35NO4/c1-3-4-7-10-17(2)19(23)14-12-18-13-15-20(24)22(18)16-9-6-5-8-11-21(25)26/h17-19,23H,3,5-6,8-16H2,1-2H3,(H,25,26)
InChIKeyBELCCQPCCQSSLD-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.59
Rot. Bonds12

About 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 90425621) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID90425621
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(C)C(O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H35NO4/c1-3-4-7-10-17(2)19(23)14-12-18-13-15-20(24)22(18)16-9-6-5-8-11-21(25)26/h17-19,23H,3,5-6,8-16H2,1-2H3,(H,25,26)
InChIKeyBELCCQPCCQSSLD-UHFFFAOYSA-N
XLogP3.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896896
5-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118896755
5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118896750
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896991
7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804803
(Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86297549
4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 86297156
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-ynoic acid
CID 118896915
(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86300956
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide
CID 118897098
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid (CID 90425621) is 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid is CCC#CCC(C)C(O)CCC1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is BELCCQPCCQSSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-4-7-10-17(2)19(23)14-12-18-13-15-20(24)22(18)16-9-6-5-8-11-21(25)26/h17-19,23H,3,5-6,8-16H2,1-2H3,(H,25,26).
What are the key properties of 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 365.51 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 90425621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).