3-methylbut-3-en-2-ol;toluene

C12H18O — CID 91227774

IUPAC3-methylbut-3-en-2-ol;toluene
SMILESC=C(C)C(C)O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H10O/c1-7-5-3-2-4-6-7;1-4(2)5(3)6/h2-6H,1H3;5-6H,1H2,2-3H3
InChIKeyKYAVGQXNJBQAJZ-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.94
Rot. Bonds1

About 3-methylbut-3-en-2-ol;toluene

3-methylbut-3-en-2-ol;toluene (PubChem CID 91227774) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-methylbut-3-en-2-ol;toluene.

Molecular Properties

Compound Name3-methylbut-3-en-2-ol;toluene
PubChem CID91227774
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name3-methylbut-3-en-2-ol;toluene
SMILESC=C(C)C(C)O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H10O/c1-7-5-3-2-4-6-7;1-4(2)5(3)6/h2-6H,1H3;5-6H,1H2,2-3H3
InChIKeyKYAVGQXNJBQAJZ-UHFFFAOYSA-N
XLogP2.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 89389422
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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-en-2-ol;toluene?
The IUPAC name of 3-methylbut-3-en-2-ol;toluene (CID 91227774) is 3-methylbut-3-en-2-ol;toluene.
What is the SMILES notation for 3-methylbut-3-en-2-ol;toluene?
The canonical SMILES for 3-methylbut-3-en-2-ol;toluene is C=C(C)C(C)O.Cc1ccccc1.
What is the InChIKey of 3-methylbut-3-en-2-ol;toluene?
The InChIKey is KYAVGQXNJBQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H10O/c1-7-5-3-2-4-6-7;1-4(2)5(3)6/h2-6H,1H3;5-6H,1H2,2-3H3.
What are the key properties of 3-methylbut-3-en-2-ol;toluene?
3-methylbut-3-en-2-ol;toluene has a molecular weight of 178.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-en-2-ol;toluene is sourced from PubChem (CID 91227774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).