ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate

C11H18O4 — CID 13301808

IUPACethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate
SMILESCCOC(=O)C(O)C(=O)C1CCCCC1
InChIInChI=1S/C11H18O4/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h8,10,13H,2-7H2,1H3
InChIKeySTCRLQMDVUBQEZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.06
Rot. Bonds4

About ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate

ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate (PubChem CID 13301808) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate
PubChem CID13301808
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate
SMILESCCOC(=O)C(O)C(=O)C1CCCCC1
InChIInChI=1S/C11H18O4/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h8,10,13H,2-7H2,1H3
InChIKeySTCRLQMDVUBQEZ-UHFFFAOYSA-N
XLogP1.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate (CID 13301808) is ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate is CCOC(=O)C(O)C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate?
The InChIKey is STCRLQMDVUBQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h8,10,13H,2-7H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate?
ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate has a molecular weight of 214.26 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate is sourced from PubChem (CID 13301808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).