methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate

C9H12O4 — CID 67055495

IUPACmethyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(O)OC
InChIInChI=1S/C9H12O4/c1-12-8(10)7-5-3-4-6-9(7,11)13-2/h3-7,11H,1-2H3
InChIKeyWFKMESIEOMNEEV-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.24
Rot. Bonds2

About methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate

methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 67055495) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID67055495
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(O)OC
InChIInChI=1S/C9H12O4/c1-12-8(10)7-5-3-4-6-9(7,11)13-2/h3-7,11H,1-2H3
InChIKeyWFKMESIEOMNEEV-UHFFFAOYSA-N
XLogP0.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate (CID 67055495) is methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(O)OC.
What is the InChIKey of methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WFKMESIEOMNEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8(10)7-5-3-4-6-9(7,11)13-2/h3-7,11H,1-2H3.
What are the key properties of methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate?
methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67055495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).