3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate

C17H33NO5 — CID 176734629

IUPAC3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate
SMILESCCCC(=O)OCCC(C)OC(=O)CCN(C)CCCCCO
InChIInChI=1S/C17H33NO5/c1-4-8-16(20)22-14-10-15(2)23-17(21)9-12-18(3)11-6-5-7-13-19/h15,19H,4-14H2,1-3H3
InChIKeyNMZRRCNLSYQYQB-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.14
Rot. Bonds14

About 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate

3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate (PubChem CID 176734629) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate.

Molecular Properties

Compound Name3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate
PubChem CID176734629
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate
SMILESCCCC(=O)OCCC(C)OC(=O)CCN(C)CCCCCO
InChIInChI=1S/C17H33NO5/c1-4-8-16(20)22-14-10-15(2)23-17(21)9-12-18(3)11-6-5-7-13-19/h15,19H,4-14H2,1-3H3
InChIKeyNMZRRCNLSYQYQB-UHFFFAOYSA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate
CID 23596950
propyl butanoate;tridecane-1,13-diol
CID 175114899
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
[(2R)-4-carbonochloridoyloxybutan-2-yl] butanoate
CID 151730511
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
CID 118438083
3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
CID 176880703
nonan-2-yl butanoate
CID 551252
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate?
The IUPAC name of 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate (CID 176734629) is 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate.
What is the SMILES notation for 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate?
The canonical SMILES for 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate is CCCC(=O)OCCC(C)OC(=O)CCN(C)CCCCCO.
What is the InChIKey of 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate?
The InChIKey is NMZRRCNLSYQYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-4-8-16(20)22-14-10-15(2)23-17(21)9-12-18(3)11-6-5-7-13-19/h15,19H,4-14H2,1-3H3.
What are the key properties of 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate?
3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate has a molecular weight of 331.45 g/mol, XLogP of 2.14, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate is sourced from PubChem (CID 176734629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).