tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate

C12H18O4 — CID 586546

IUPACtert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC1C(C(=O)OC(C)(C)C)=CC=CC1O
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(14)8-6-5-7-9(13)10(8)15-4/h5-7,9-10,13H,1-4H3
InChIKeyNDVMNOIRWIHQOB-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.20
Rot. Bonds2

About tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate

tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 586546) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID586546
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC1C(C(=O)OC(C)(C)C)=CC=CC1O
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(14)8-6-5-7-9(13)10(8)15-4/h5-7,9-10,13H,1-4H3
InChIKeyNDVMNOIRWIHQOB-UHFFFAOYSA-N
XLogP1.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate (CID 586546) is tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate is COC1C(C(=O)OC(C)(C)C)=CC=CC1O.
What is the InChIKey of tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NDVMNOIRWIHQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)16-11(14)8-6-5-7-9(13)10(8)15-4/h5-7,9-10,13H,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-6-methoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 586546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).