tert-butyl hydrogen carbonate;octane

C13H28O3 — CID 174792423

IUPACtert-butyl hydrogen carbonate;octane
SMILESCC(C)(C)OC(=O)O.CCCCCCCC
InChIInChI=1S/C8H18.C5H10O3/c1-3-5-7-8-6-4-2;1-5(2,3)8-4(6)7/h3-8H2,1-2H3;1-3H3,(H,6,7)
InChIKeyVZQFIDCLYMEFIM-UHFFFAOYSA-N
MW232.36 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl hydrogen carbonate;octane

tert-butyl hydrogen carbonate;octane (PubChem CID 174792423) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is tert-butyl hydrogen carbonate;octane.

Molecular Properties

Compound Nametert-butyl hydrogen carbonate;octane
PubChem CID174792423
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Nametert-butyl hydrogen carbonate;octane
SMILESCC(C)(C)OC(=O)O.CCCCCCCC
InChIInChI=1S/C8H18.C5H10O3/c1-3-5-7-8-6-4-2;1-5(2,3)8-4(6)7/h3-8H2,1-2H3;1-3H3,(H,6,7)
InChIKeyVZQFIDCLYMEFIM-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl octacosanoate
CID 174872722
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 2,3-dioxooctadecanoate
CID 10499282
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291

Frequently Asked Questions

What is the IUPAC name of tert-butyl hydrogen carbonate;octane?
The IUPAC name of tert-butyl hydrogen carbonate;octane (CID 174792423) is tert-butyl hydrogen carbonate;octane.
What is the SMILES notation for tert-butyl hydrogen carbonate;octane?
The canonical SMILES for tert-butyl hydrogen carbonate;octane is CC(C)(C)OC(=O)O.CCCCCCCC.
What is the InChIKey of tert-butyl hydrogen carbonate;octane?
The InChIKey is VZQFIDCLYMEFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C5H10O3/c1-3-5-7-8-6-4-2;1-5(2,3)8-4(6)7/h3-8H2,1-2H3;1-3H3,(H,6,7).
What are the key properties of tert-butyl hydrogen carbonate;octane?
tert-butyl hydrogen carbonate;octane has a molecular weight of 232.36 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hydrogen carbonate;octane is sourced from PubChem (CID 174792423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).