ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate

C11H18O3 — CID 14954932

IUPACethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate
SMILESCCOC(=O)C(O)C1=CCC(C)CC1
InChIInChI=1S/C11H18O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h6,8,10,12H,3-5,7H2,1-2H3
InChIKeyWIGATLZZYLFAMS-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds3

About ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate

ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate (PubChem CID 14954932) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate
PubChem CID14954932
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate
SMILESCCOC(=O)C(O)C1=CCC(C)CC1
InChIInChI=1S/C11H18O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h6,8,10,12H,3-5,7H2,1-2H3
InChIKeyWIGATLZZYLFAMS-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate (CID 14954932) is ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate is CCOC(=O)C(O)C1=CCC(C)CC1.
What is the InChIKey of ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate?
The InChIKey is WIGATLZZYLFAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h6,8,10,12H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate?
ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate is sourced from PubChem (CID 14954932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).