bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate

C20H40N2O5 — CID 174279824

IUPACbis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate
SMILESCNCCCCCCOC(=O)CC(C)(O)CC(=O)OCCCCCCNC
InChIInChI=1S/C20H40N2O5/c1-20(25,16-18(23)26-14-10-6-4-8-12-21-2)17-19(24)27-15-11-7-5-9-13-22-3/h21-22,25H,4-17H2,1-3H3
InChIKeyWUXQWNOYNKDHJO-UHFFFAOYSA-N
MW388.55 g/mol
LogP2.16
Rot. Bonds18

About bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate

bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate (PubChem CID 174279824) has the molecular formula C20H40N2O5 and a molecular weight of 388.55 g/mol. Its IUPAC name is bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate.

Molecular Properties

Compound Namebis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate
PubChem CID174279824
Molecular FormulaC20H40N2O5
Molecular Weight388.55 g/mol
Exact Mass388.29
IUPAC Namebis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate
SMILESCNCCCCCCOC(=O)CC(C)(O)CC(=O)OCCCCCCNC
InChIInChI=1S/C20H40N2O5/c1-20(25,16-18(23)26-14-10-6-4-8-12-21-2)17-19(24)27-15-11-7-5-9-13-22-3/h21-22,25H,4-17H2,1-3H3
InChIKeyWUXQWNOYNKDHJO-UHFFFAOYSA-N
XLogP2.16
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)butyl 2-chloroacetate
CID 161447305
6-(methylamino)hexyl carbamate
CID 87971440
butyl 6-(methylamino)hexanoate
CID 14437323
ethane;nonyl 8-(methylamino)octanoate;propane
CID 168985464
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
4-methylpentyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66003374
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
CID 138567163
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate
CID 171814650

Frequently Asked Questions

What is the IUPAC name of bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate?
The IUPAC name of bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate (CID 174279824) is bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate.
What is the SMILES notation for bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate?
The canonical SMILES for bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate is CNCCCCCCOC(=O)CC(C)(O)CC(=O)OCCCCCCNC.
What is the InChIKey of bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate?
The InChIKey is WUXQWNOYNKDHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O5/c1-20(25,16-18(23)26-14-10-6-4-8-12-21-2)17-19(24)27-15-11-7-5-9-13-22-3/h21-22,25H,4-17H2,1-3H3.
What are the key properties of bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate?
bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate has a molecular weight of 388.55 g/mol, XLogP of 2.16, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate is sourced from PubChem (CID 174279824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).