methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate

C9H12O3 — CID 139924481

IUPACmethyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C)(O)C1
InChIInChI=1S/C9H12O3/c1-9(11)5-3-4-7(6-9)8(10)12-2/h3-5,11H,6H2,1-2H3
InChIKeyQFTSUCFLTDAKOM-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds1

About methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate

methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139924481) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139924481
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C)(O)C1
InChIInChI=1S/C9H12O3/c1-9(11)5-3-4-7(6-9)8(10)12-2/h3-5,11H,6H2,1-2H3
InChIKeyQFTSUCFLTDAKOM-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate (CID 139924481) is methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(C)(O)C1.
What is the InChIKey of methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QFTSUCFLTDAKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(11)5-3-4-7(6-9)8(10)12-2/h3-5,11H,6H2,1-2H3.
What are the key properties of methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139924481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).