2-methylprop-2-enyl hydrogen carbonate;toluene

C12H16O3 — CID 70618978

IUPAC2-methylprop-2-enyl hydrogen carbonate;toluene
SMILESC=C(C)COC(=O)O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H8O3/c1-7-5-3-2-4-6-7;1-4(2)3-8-5(6)7/h2-6H,1H3;1,3H2,2H3,(H,6,7)
InChIKeyYYHIHICYLPVAHR-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.25
Rot. Bonds2

About 2-methylprop-2-enyl hydrogen carbonate;toluene

2-methylprop-2-enyl hydrogen carbonate;toluene (PubChem CID 70618978) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methylprop-2-enyl hydrogen carbonate;toluene.

Molecular Properties

Compound Name2-methylprop-2-enyl hydrogen carbonate;toluene
PubChem CID70618978
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-methylprop-2-enyl hydrogen carbonate;toluene
SMILESC=C(C)COC(=O)O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H8O3/c1-7-5-3-2-4-6-7;1-4(2)3-8-5(6)7/h2-6H,1H3;1,3H2,2H3,(H,6,7)
InChIKeyYYHIHICYLPVAHR-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173109689
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2-methylprop-2-enyl 2,2-diphenylacetate
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bis(acetyloxymethyl 2-methylprop-2-enoate);toluene
CID 158484803
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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl hydrogen carbonate;toluene?
The IUPAC name of 2-methylprop-2-enyl hydrogen carbonate;toluene (CID 70618978) is 2-methylprop-2-enyl hydrogen carbonate;toluene.
What is the SMILES notation for 2-methylprop-2-enyl hydrogen carbonate;toluene?
The canonical SMILES for 2-methylprop-2-enyl hydrogen carbonate;toluene is C=C(C)COC(=O)O.Cc1ccccc1.
What is the InChIKey of 2-methylprop-2-enyl hydrogen carbonate;toluene?
The InChIKey is YYHIHICYLPVAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H8O3/c1-7-5-3-2-4-6-7;1-4(2)3-8-5(6)7/h2-6H,1H3;1,3H2,2H3,(H,6,7).
What are the key properties of 2-methylprop-2-enyl hydrogen carbonate;toluene?
2-methylprop-2-enyl hydrogen carbonate;toluene has a molecular weight of 208.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl hydrogen carbonate;toluene is sourced from PubChem (CID 70618978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).