methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

C12H18O4 — CID 69278727

IUPACmethyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC=CC1(O)C(C)(C)C
InChIInChI=1S/C12H18O4/c1-11(2,3)12(15)7-5-6-8(13)9(12)10(14)16-4/h5-7,9,13,15H,1-4H3
InChIKeyNRDSGXWLVHXOBE-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.56
Rot. Bonds1

About methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 69278727) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID69278727
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C(O)=CC=CC1(O)C(C)(C)C
InChIInChI=1S/C12H18O4/c1-11(2,3)12(15)7-5-6-8(13)9(12)10(14)16-4/h5-7,9,13,15H,1-4H3
InChIKeyNRDSGXWLVHXOBE-UHFFFAOYSA-N
XLogP1.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (CID 69278727) is methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C(O)=CC=CC1(O)C(C)(C)C.
What is the InChIKey of methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NRDSGXWLVHXOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,3)12(15)7-5-6-8(13)9(12)10(14)16-4/h5-7,9,13,15H,1-4H3.
What are the key properties of methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 69278727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).