methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate

C28H68N2O7 — CID 160827810

IUPACmethane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate
SMILESC.C.C.C.C.C.CCCN(C)CCC(=O)O.CCCN(C)CCC(=O)OCCOC(=O)CCCCCO
InChIInChI=1S/C15H29NO5.C7H15NO2.6CH4/c1-3-9-16(2)10-8-15(19)21-13-12-20-14(18)7-5-4-6-11-17;1-3-5-8(2)6-4-7(9)10;;;;;;/h17H,3-13H2,1-2H3;3-6H2,1-2H3,(H,9,10);6*1H4
InChIKeySGKJHMZCSKNUET-UHFFFAOYSA-N
MW544.86 g/mol
LogP5.98
Rot. Bonds18

About methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate

methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate (PubChem CID 160827810) has the molecular formula C28H68N2O7 and a molecular weight of 544.86 g/mol. Its IUPAC name is methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate.

Molecular Properties

Compound Namemethane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate
PubChem CID160827810
Molecular FormulaC28H68N2O7
Molecular Weight544.86 g/mol
Exact Mass544.50
IUPAC Namemethane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate
SMILESC.C.C.C.C.C.CCCN(C)CCC(=O)O.CCCN(C)CCC(=O)OCCOC(=O)CCCCCO
InChIInChI=1S/C15H29NO5.C7H15NO2.6CH4/c1-3-9-16(2)10-8-15(19)21-13-12-20-14(18)7-5-4-6-11-17;1-3-5-8(2)6-4-7(9)10;;;;;;/h17H,3-13H2,1-2H3;3-6H2,1-2H3,(H,9,10);6*1H4
InChIKeySGKJHMZCSKNUET-UHFFFAOYSA-N
XLogP5.98
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid
CID 158364163
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629

Frequently Asked Questions

What is the IUPAC name of methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate?
The IUPAC name of methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate (CID 160827810) is methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate.
What is the SMILES notation for methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate?
The canonical SMILES for methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate is C.C.C.C.C.C.CCCN(C)CCC(=O)O.CCCN(C)CCC(=O)OCCOC(=O)CCCCCO.
What is the InChIKey of methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate?
The InChIKey is SGKJHMZCSKNUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5.C7H15NO2.6CH4/c1-3-9-16(2)10-8-15(19)21-13-12-20-14(18)7-5-4-6-11-17;1-3-5-8(2)6-4-7(9)10;;;;;;/h17H,3-13H2,1-2H3;3-6H2,1-2H3,(H,9,10);6*1H4.
What are the key properties of methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate?
methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate has a molecular weight of 544.86 g/mol, XLogP of 5.98, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[methyl(propyl)amino]propanoic acid;2-[3-[methyl(propyl)amino]propanoyloxy]ethyl 6-hydroxyhexanoate is sourced from PubChem (CID 160827810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).