butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane

C9H20O5 — CID 174791843

IUPACbutyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.CCCCOC(=O)O
InChIInChI=1S/C5H10O3.C4H10O2/c1-2-3-4-8-5(6)7;1-4(2,3)6-5/h2-4H2,1H3,(H,6,7);5H,1-3H3
InChIKeyJGRHIDTZZNPKHS-UHFFFAOYSA-N
MW208.25 g/mol
LogP2.76
Rot. Bonds3

About butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane

butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane (PubChem CID 174791843) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane.

Molecular Properties

Compound Namebutyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
PubChem CID174791843
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Namebutyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.CCCCOC(=O)O
InChIInChI=1S/C5H10O3.C4H10O2/c1-2-3-4-8-5(6)7;1-4(2,3)6-5/h2-4H2,1H3,(H,6,7);5H,1-3H3
InChIKeyJGRHIDTZZNPKHS-UHFFFAOYSA-N
XLogP2.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
CID 159910135
butyl hydrogen carbonate
CID 157271096
calcium;butyl hydrogen carbonate;hydride
CID 173385932
disodium;butyl hydrogen carbonate;hydride
CID 174632839
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
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
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
2-hydroperoxy-2-methylpropane;nonane
CID 19855271

Frequently Asked Questions

What is the IUPAC name of butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane?
The IUPAC name of butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane (CID 174791843) is butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane.
What is the SMILES notation for butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane?
The canonical SMILES for butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane is CC(C)(C)OO.CCCCOC(=O)O.
What is the InChIKey of butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane?
The InChIKey is JGRHIDTZZNPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C4H10O2/c1-2-3-4-8-5(6)7;1-4(2,3)6-5/h2-4H2,1H3,(H,6,7);5H,1-3H3.
What are the key properties of butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane?
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane has a molecular weight of 208.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane is sourced from PubChem (CID 174791843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).