ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate

C12H20O3 — CID 101090880

IUPACethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@H](O)C(C)C1=CCCCC1
InChIInChI=1S/C12H20O3/c1-3-15-12(14)11(13)9(2)10-7-5-4-6-8-10/h7,9,11,13H,3-6,8H2,1-2H3/t9?,11-/m1/s1
InChIKeyVGCRZWYTGPTIJT-HCCKASOXSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate

ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate (PubChem CID 101090880) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
PubChem CID101090880
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@H](O)C(C)C1=CCCCC1
InChIInChI=1S/C12H20O3/c1-3-15-12(14)11(13)9(2)10-7-5-4-6-8-10/h7,9,11,13H,3-6,8H2,1-2H3/t9?,11-/m1/s1
InChIKeyVGCRZWYTGPTIJT-HCCKASOXSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
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 (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate?
The IUPAC name of ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate (CID 101090880) is ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate?
The canonical SMILES for ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate is CCOC(=O)[C@H](O)C(C)C1=CCCCC1.
What is the InChIKey of ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate?
The InChIKey is VGCRZWYTGPTIJT-HCCKASOXSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-15-12(14)11(13)9(2)10-7-5-4-6-8-10/h7,9,11,13H,3-6,8H2,1-2H3/t9?,11-/m1/s1.
What are the key properties of ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate?
ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate is sourced from PubChem (CID 101090880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).