ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate

C11H18O3 — CID 67126624

IUPACethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(C)(C)CCC1
InChIInChI=1S/C11H18O3/c1-4-14-10(13)8-6-5-7-11(2,3)9(8)12/h12H,4-7H2,1-3H3
InChIKeyONJYVCKDLFGVBF-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.57
Rot. Bonds2

About ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate

ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate (PubChem CID 67126624) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
PubChem CID67126624
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(C)(C)CCC1
InChIInChI=1S/C11H18O3/c1-4-14-10(13)8-6-5-7-11(2,3)9(8)12/h12H,4-7H2,1-3H3
InChIKeyONJYVCKDLFGVBF-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate (CID 67126624) is ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate is CCOC(=O)C1=C(O)C(C)(C)CCC1.
What is the InChIKey of ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The InChIKey is ONJYVCKDLFGVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-14-10(13)8-6-5-7-11(2,3)9(8)12/h12H,4-7H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 67126624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).