methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate

C11H18O3 — CID 10965493

IUPACmethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C11H18O3/c1-7-8(12)5-6-11(2,3)9(7)10(13)14-4/h8,12H,5-6H2,1-4H3
InChIKeyNZFGGJGMCWUGLL-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds1

About methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate

methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate (PubChem CID 10965493) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
PubChem CID10965493
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C11H18O3/c1-7-8(12)5-6-11(2,3)9(7)10(13)14-4/h8,12H,5-6H2,1-4H3
InChIKeyNZFGGJGMCWUGLL-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate (CID 10965493) is methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate is COC(=O)C1=C(C)C(O)CCC1(C)C.
What is the InChIKey of methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The InChIKey is NZFGGJGMCWUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-8(12)5-6-11(2,3)9(7)10(13)14-4/h8,12H,5-6H2,1-4H3.
What are the key properties of methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 10965493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).