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

C13H22O2 — CID 102007312

IUPACethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate
SMILESC=C(C[C@@H]1CCCC[C@H]1C)C(=O)OCC
InChIInChI=1S/C13H22O2/c1-4-15-13(14)11(3)9-12-8-6-5-7-10(12)2/h10,12H,3-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyQTKZRMJXTRSIOF-PWSUYJOCSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds4

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

ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate (PubChem CID 102007312) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate
PubChem CID102007312
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate
SMILESC=C(C[C@@H]1CCCC[C@H]1C)C(=O)OCC
InChIInChI=1S/C13H22O2/c1-4-15-13(14)11(3)9-12-8-6-5-7-10(12)2/h10,12H,3-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyQTKZRMJXTRSIOF-PWSUYJOCSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate (CID 102007312) is ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate is C=C(C[C@@H]1CCCC[C@H]1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate?
The InChIKey is QTKZRMJXTRSIOF-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-15-13(14)11(3)9-12-8-6-5-7-10(12)2/h10,12H,3-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate?
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate is sourced from PubChem (CID 102007312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).