methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate

C19H38O11 — CID 161390165

IUPACmethyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate
SMILESCOC(=O)CCOCC(COCCCO)(COCCCO)COCCC(=O)OC.O
InChIInChI=1S/C19H36O10.H2O/c1-24-17(22)5-11-28-15-19(13-26-9-3-7-20,14-27-10-4-8-21)16-29-12-6-18(23)25-2;/h20-21H,3-16H2,1-2H3;1H2
InChIKeyLCUXGQDXQONQOZ-UHFFFAOYSA-N
MW442.50 g/mol
LogP-0.89
Rot. Bonds20

About methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate

methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate (PubChem CID 161390165) has the molecular formula C19H38O11 and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate.

Molecular Properties

Compound Namemethyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate
PubChem CID161390165
Molecular FormulaC19H38O11
Molecular Weight442.50 g/mol
Exact Mass442.24
IUPAC Namemethyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate
SMILESCOC(=O)CCOCC(COCCCO)(COCCCO)COCCC(=O)OC.O
InChIInChI=1S/C19H36O10.H2O/c1-24-17(22)5-11-28-15-19(13-26-9-3-7-20,14-27-10-4-8-21)16-29-12-6-18(23)25-2;/h20-21H,3-16H2,1-2H3;1H2
InChIKeyLCUXGQDXQONQOZ-UHFFFAOYSA-N
XLogP-0.89
TPSA161.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate
CID 58807542
(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)propoxy]propanoate
CID 89137202
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butanoate
CID 10586756
6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol
CID 139572770
methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate
CID 139594409
methyl 3-(2-cyclopropylethoxy)propanoate
CID 106199265
methyl 3-(10,10,10-trifluorodecoxy)propanoate
CID 151180668
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
methyl 3-(2-cyclobutylethoxy)propanoate
CID 106199365

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate?
The IUPAC name of methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate (CID 161390165) is methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate.
What is the SMILES notation for methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate?
The canonical SMILES for methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate is COC(=O)CCOCC(COCCCO)(COCCCO)COCCC(=O)OC.O.
What is the InChIKey of methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate?
The InChIKey is LCUXGQDXQONQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O10.H2O/c1-24-17(22)5-11-28-15-19(13-26-9-3-7-20,14-27-10-4-8-21)16-29-12-6-18(23)25-2;/h20-21H,3-16H2,1-2H3;1H2.
What are the key properties of methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate?
methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate has a molecular weight of 442.50 g/mol, XLogP of -0.89, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate is sourced from PubChem (CID 161390165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).