ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate

C13H20O3 — CID 11844673

IUPACethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C(=O)CCC[C@@H]1C)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-4-16-13(15)10(3)8-11-9(2)6-5-7-12(11)14/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyGNODVFMBFVTKJJ-GXSJLCMTSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate

ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate (PubChem CID 11844673) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
PubChem CID11844673
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C(=O)CCC[C@@H]1C)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-4-16-13(15)10(3)8-11-9(2)6-5-7-12(11)14/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyGNODVFMBFVTKJJ-GXSJLCMTSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
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 ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate (CID 11844673) is ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate is C=C(C[C@H]1C(=O)CCC[C@@H]1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate?
The InChIKey is GNODVFMBFVTKJJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-16-13(15)10(3)8-11-9(2)6-5-7-12(11)14/h9,11H,3-8H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate?
ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate is sourced from PubChem (CID 11844673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).