[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate

C15H30O6 — CID 139923295

IUPAC[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate
SMILESCCCCOCCOC(CCCOC(=O)O)CCOCC
InChIInChI=1S/C15H30O6/c1-3-5-9-19-12-13-20-14(8-11-18-4-2)7-6-10-21-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyQZDGXTYQSJYAQK-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.09
Rot. Bonds15

About [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate

[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate (PubChem CID 139923295) has the molecular formula C15H30O6 and a molecular weight of 306.40 g/mol. Its IUPAC name is [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate
PubChem CID139923295
Molecular FormulaC15H30O6
Molecular Weight306.40 g/mol
Exact Mass306.20
IUPAC Name[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate
SMILESCCCCOCCOC(CCCOC(=O)O)CCOCC
InChIInChI=1S/C15H30O6/c1-3-5-9-19-12-13-20-14(8-11-18-4-2)7-6-10-21-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyQZDGXTYQSJYAQK-UHFFFAOYSA-N
XLogP3.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hexoxypentane-1,2,3-triol
CID 18451657
2-[2-(2-Pentoxypropoxy)ethoxy]ethyl hydrogen carbonate
CID 19862043
2-(2-Hexoxyethoxy)ethyl hydrogen carbonate
CID 21760432
1-Carboxyoxydecan-2-yl hydrogen carbonate
CID 21799525
1-(Oxiran-2-ylmethoxy)hexane-1,1-diol
CID 22556208
4-(2-Butoxyethoxy)butan-2-yl hydrogen carbonate
CID 53675321
(1-Hexoxy-3-hydroxypropan-2-yl) methyl carbonate
CID 54292608
1-Ethoxyoctan-2-yl hydrogen carbonate
CID 54350364
1,4,4-Triethoxyhexan-3-ol
CID 57076831
2-Ethoxyhexane-1,2,3-triol
CID 57214893
ethyl [(2S,4R)-4-hydroxyoxan-2-yl]methyl carbonate
CID 70833962
4-Hexoxy-2-methyloxolane-2,3,3-triol
CID 71467257

Frequently Asked Questions

What is the IUPAC name of [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate?
The IUPAC name of [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate (CID 139923295) is [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate.
What is the SMILES notation for [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate?
The canonical SMILES for [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate is CCCCOCCOC(CCCOC(=O)O)CCOCC.
What is the InChIKey of [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate?
The InChIKey is QZDGXTYQSJYAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6/c1-3-5-9-19-12-13-20-14(8-11-18-4-2)7-6-10-21-15(16)17/h14H,3-13H2,1-2H3,(H,16,17).
What are the key properties of [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate?
[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate has a molecular weight of 306.40 g/mol, XLogP of 3.09, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate is sourced from PubChem (CID 139923295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).