cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate

C12H20O3 — CID 67499200

IUPACcyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate
SMILESCC(CO)=C(C)C(=O)OC1CCCCC1
InChIInChI=1S/C12H20O3/c1-9(8-13)10(2)12(14)15-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3
InChIKeyFDYBIYNUYWKFGE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds3

About cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate

cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate (PubChem CID 67499200) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Namecyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate
PubChem CID67499200
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate
SMILESCC(CO)=C(C)C(=O)OC1CCCCC1
InChIInChI=1S/C12H20O3/c1-9(8-13)10(2)12(14)15-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3
InChIKeyFDYBIYNUYWKFGE-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate?
The IUPAC name of cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate (CID 67499200) is cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate.
What is the SMILES notation for cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate?
The canonical SMILES for cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate is CC(CO)=C(C)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate?
The InChIKey is FDYBIYNUYWKFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(8-13)10(2)12(14)15-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3.
What are the key properties of cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate?
cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate is sourced from PubChem (CID 67499200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).