methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate

C12H18O3 — CID 54676141

IUPACmethyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(O)C(C)(C)C1(C)C
InChIInChI=1S/C12H18O3/c1-11(2)8(10(14)15-5)6-7-9(13)12(11,3)4/h6-7,13H,1-5H3
InChIKeyLDFAVJGTUJBQBS-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.59
Rot. Bonds1

About methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate

methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 54676141) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID54676141
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(O)C(C)(C)C1(C)C
InChIInChI=1S/C12H18O3/c1-11(2)8(10(14)15-5)6-7-9(13)12(11,3)4/h6-7,13H,1-5H3
InChIKeyLDFAVJGTUJBQBS-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2,3-dihydro-4-ethoxy-2,2,6-trimethylbenzoate
CID 5043437
2,6,6-Trimethyl-4-ethoxy-1,3-cyclohexadien-1-carboxylic acid methyl ester
CID 53641044
Butyl 4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 68214825
Methyl 4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 89380670
Ethyl 4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 121321422
5-(2,5-Dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid
CID 139403831
6-Tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 141017497
3,7-Dimethyloct-6-enyl 4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 142138184
3-(3-Tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid
CID 142626298
5-Methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151122627
Methyl 5-tert-butyl-4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 164143358
4-Ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid
CID 21519472

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate (CID 54676141) is methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(O)C(C)(C)C1(C)C.
What is the InChIKey of methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is LDFAVJGTUJBQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)8(10(14)15-5)6-7-9(13)12(11,3)4/h6-7,13H,1-5H3.
What are the key properties of methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate?
methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 54676141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).