[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate

C13H22O2 — CID 10104558

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,1,6-8H2,2-4H3/t10-,11+,12-/m0/s1
InChIKeyXJBRSZAYOKVFRH-TUAOUCFPSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds3

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate (PubChem CID 10104558) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate
PubChem CID10104558
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,1,6-8H2,2-4H3/t10-,11+,12-/m0/s1
InChIKeyXJBRSZAYOKVFRH-TUAOUCFPSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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 [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate (CID 10104558) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate is C=CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
The InChIKey is XJBRSZAYOKVFRH-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,1,6-8H2,2-4H3/t10-,11+,12-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate is sourced from PubChem (CID 10104558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).