2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate

C14H28O8 — CID 164775709

IUPAC2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate
SMILESO=C(O)OCCOCC(COCCCCO)OCCCCO
InChIInChI=1S/C14H28O8/c15-5-1-3-7-19-11-13(21-8-4-2-6-16)12-20-9-10-22-14(17)18/h13,15-16H,1-12H2,(H,17,18)
InChIKeyWXZNVDBDMHLVAQ-UHFFFAOYSA-N
MW324.37 g/mol
LogP0.64
Rot. Bonds16

About 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate

2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate (PubChem CID 164775709) has the molecular formula C14H28O8 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate
PubChem CID164775709
Molecular FormulaC14H28O8
Molecular Weight324.37 g/mol
Exact Mass324.18
IUPAC Name2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate
SMILESO=C(O)OCCOCC(COCCCCO)OCCCCO
InChIInChI=1S/C14H28O8/c15-5-1-3-7-19-11-13(21-8-4-2-6-16)12-20-9-10-22-14(17)18/h13,15-16H,1-12H2,(H,17,18)
InChIKeyWXZNVDBDMHLVAQ-UHFFFAOYSA-N
XLogP0.64
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.64
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

3-[2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol;methane;propane
CID 159117576
2,3-dioctadecoxypropyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 147919368
2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate
CID 134238129
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
CID 171600611
4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid
CID 54531083
2-(2-methoxyethoxy)ethyl 3-[(2R)-2,3-didodecoxypropoxy]propanoate
CID 170658328
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
2-[2-(2-acetyloxyethoxy)-3-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]propoxy]ethyl acetate
CID 59854102
2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate
CID 159300101
4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol
CID 178085039
2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane
CID 163881594

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate?
The IUPAC name of 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate (CID 164775709) is 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate.
What is the SMILES notation for 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate?
The canonical SMILES for 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate is O=C(O)OCCOCC(COCCCCO)OCCCCO.
What is the InChIKey of 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate?
The InChIKey is WXZNVDBDMHLVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O8/c15-5-1-3-7-19-11-13(21-8-4-2-6-16)12-20-9-10-22-14(17)18/h13,15-16H,1-12H2,(H,17,18).
What are the key properties of 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate?
2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate has a molecular weight of 324.37 g/mol, XLogP of 0.64, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate is sourced from PubChem (CID 164775709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).