3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

C26H43NO9 — CID 21119428

IUPAC3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCCCCCN1CCC(CC(C)(C)C)(c2cccc(O)c2)C1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33NO.C6H8O7.H2O/c1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17;7-3(8)1-6(13,5(11)12)2-4(9)10;/h8-10,14,22H,5-7,11-13,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyQRLDFBUINYEUEB-UHFFFAOYSA-N
MW513.63 g/mol
LogP2.89
Rot. Bonds11

About 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (PubChem CID 21119428) has the molecular formula C26H43NO9 and a molecular weight of 513.63 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
PubChem CID21119428
Molecular FormulaC26H43NO9
Molecular Weight513.63 g/mol
Exact Mass513.29
IUPAC Name3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCCCCCN1CCC(CC(C)(C)C)(c2cccc(O)c2)C1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33NO.C6H8O7.H2O/c1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17;7-3(8)1-6(13,5(11)12)2-4(9)10;/h8-10,14,22H,5-7,11-13,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyQRLDFBUINYEUEB-UHFFFAOYSA-N
XLogP2.89
TPSA187.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The IUPAC name of 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (CID 21119428) is 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.
What is the SMILES notation for 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The canonical SMILES for 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is CCCCCN1CCC(CC(C)(C)C)(c2cccc(O)c2)C1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The InChIKey is QRLDFBUINYEUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO.C6H8O7.H2O/c1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17;7-3(8)1-6(13,5(11)12)2-4(9)10;/h8-10,14,22H,5-7,11-13,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2.
What are the key properties of 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate has a molecular weight of 513.63 g/mol, XLogP of 2.89, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is sourced from PubChem (CID 21119428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).