ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate

C11H18O3 — CID 601961

IUPACethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1CC=CCC1
InChIInChI=1S/C11H18O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyBHSOGMCZCBIQIP-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds4

About ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate

ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate (PubChem CID 601961) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate
PubChem CID601961
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1CC=CCC1
InChIInChI=1S/C11H18O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyBHSOGMCZCBIQIP-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 3-cyclohex-3-en-1-yl-3-hydroxypropanoate?
The IUPAC name of ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate (CID 601961) is ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate is CCOC(=O)CC(O)C1CC=CCC1.
What is the InChIKey of ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate?
The InChIKey is BHSOGMCZCBIQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-4,9-10,12H,2,5-8H2,1H3.
What are the key properties of ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate?
ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohex-3-en-1-yl-3-hydroxypropanoate is sourced from PubChem (CID 601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).