methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate

C9H12O3 — CID 90432184

IUPACmethyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(O)C1C
InChIInChI=1S/C9H12O3/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-7,10H,1-2H3
InChIKeyDBSIMDCYBNIFQD-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.42
Rot. Bonds1

About methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate

methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 90432184) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID90432184
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(O)C1C
InChIInChI=1S/C9H12O3/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-7,10H,1-2H3
InChIKeyDBSIMDCYBNIFQD-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 90432184) is methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=C(O)C1C.
What is the InChIKey of methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is DBSIMDCYBNIFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-7,10H,1-2H3.
What are the key properties of methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 90432184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).