butyl hydrogen carbonate

C10H20O6 — CID 157271096

IUPACbutyl hydrogen carbonate
SMILESCCCCOC(=O)O.CCCCOC(=O)O
InChIInChI=1S/2C5H10O3/c2*1-2-3-4-8-5(6)7/h2*2-4H2,1H3,(H,6,7)
InChIKeyAYNXSJIMBPVGKI-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.96
Rot. Bonds6

About butyl hydrogen carbonate

butyl hydrogen carbonate (PubChem CID 157271096) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is butyl hydrogen carbonate.

Molecular Properties

Compound Namebutyl hydrogen carbonate
PubChem CID157271096
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Namebutyl hydrogen carbonate
SMILESCCCCOC(=O)O.CCCCOC(=O)O
InChIInChI=1S/2C5H10O3/c2*1-2-3-4-8-5(6)7/h2*2-4H2,1H3,(H,6,7)
InChIKeyAYNXSJIMBPVGKI-UHFFFAOYSA-N
XLogP2.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;butyl hydrogen carbonate;hydride
CID 173385932
disodium;butyl hydrogen carbonate;hydride
CID 174632839
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
azane;nonyl hydrogen carbonate
CID 175306231
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
acetic acid;dibutyl oxalate
CID 175057200

Frequently Asked Questions

What is the IUPAC name of butyl hydrogen carbonate?
The IUPAC name of butyl hydrogen carbonate (CID 157271096) is butyl hydrogen carbonate.
What is the SMILES notation for butyl hydrogen carbonate?
The canonical SMILES for butyl hydrogen carbonate is CCCCOC(=O)O.CCCCOC(=O)O.
What is the InChIKey of butyl hydrogen carbonate?
The InChIKey is AYNXSJIMBPVGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O3/c2*1-2-3-4-8-5(6)7/h2*2-4H2,1H3,(H,6,7).
What are the key properties of butyl hydrogen carbonate?
butyl hydrogen carbonate has a molecular weight of 236.26 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen carbonate is sourced from PubChem (CID 157271096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).