ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate

C14H22O3 — CID 134961644

IUPACethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)[C@H]1CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-5-17-13(15)8-12-11(9(2)3)7-6-10(4)14(12)16/h10-12H,2,5-8H2,1,3-4H3/t10-,11+,12+/m1/s1
InChIKeyQWBRYZUYANINBL-WOPDTQHZSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds4

About ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate

ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate (PubChem CID 134961644) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
PubChem CID134961644
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)[C@H]1CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-5-17-13(15)8-12-11(9(2)3)7-6-10(4)14(12)16/h10-12H,2,5-8H2,1,3-4H3/t10-,11+,12+/m1/s1
InChIKeyQWBRYZUYANINBL-WOPDTQHZSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
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-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate (CID 134961644) is ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate is C=C(C)[C@@H]1CC[C@@H](C)C(=O)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
The InChIKey is QWBRYZUYANINBL-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-17-13(15)8-12-11(9(2)3)7-6-10(4)14(12)16/h10-12H,2,5-8H2,1,3-4H3/t10-,11+,12+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate is sourced from PubChem (CID 134961644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).