methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate

C12H27N3O3 — CID 174747593

IUPACmethyl 6-hydroxy-5,7,7-tris(methylamino)octanoate
SMILESCNC(CCCC(=O)OC)C(O)C(C)(NC)NC
InChIInChI=1S/C12H27N3O3/c1-12(14-3,15-4)11(17)9(13-2)7-6-8-10(16)18-5/h9,11,13-15,17H,6-8H2,1-5H3
InChIKeyDABMMAFAMIWQFZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP-0.57
Rot. Bonds9

About methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate

methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate (PubChem CID 174747593) has the molecular formula C12H27N3O3 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-5,7,7-tris(methylamino)octanoate
PubChem CID174747593
Molecular FormulaC12H27N3O3
Molecular Weight261.37 g/mol
Exact Mass261.21
IUPAC Namemethyl 6-hydroxy-5,7,7-tris(methylamino)octanoate
SMILESCNC(CCCC(=O)OC)C(O)C(C)(NC)NC
InChIInChI=1S/C12H27N3O3/c1-12(14-3,15-4)11(17)9(13-2)7-6-8-10(16)18-5/h9,11,13-15,17H,6-8H2,1-5H3
InChIKeyDABMMAFAMIWQFZ-UHFFFAOYSA-N
XLogP-0.57
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
CID 131850574
dimethyl 2-hydroxyhexanedioate
CID 13448463
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
methyl 5,7-dihydroxyheptanoate
CID 123290947
methyl (5R)-5-hydroxy-5-trimethylsilylpentanoate
CID 88576652
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 21-methyldocosanoate
CID 14178788
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate?
The IUPAC name of methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate (CID 174747593) is methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate.
What is the SMILES notation for methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate?
The canonical SMILES for methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate is CNC(CCCC(=O)OC)C(O)C(C)(NC)NC.
What is the InChIKey of methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate?
The InChIKey is DABMMAFAMIWQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3/c1-12(14-3,15-4)11(17)9(13-2)7-6-8-10(16)18-5/h9,11,13-15,17H,6-8H2,1-5H3.
What are the key properties of methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate?
methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate has a molecular weight of 261.37 g/mol, XLogP of -0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-5,7,7-tris(methylamino)octanoate is sourced from PubChem (CID 174747593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).