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

C13H22O2 — CID 11031110

IUPAC[(1R,2S,5R)-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-/m1/s1
InChIKeyXJBRSZAYOKVFRH-GRYCIOLGSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds3

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate (PubChem CID 11031110) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate
PubChem CID11031110
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1R,2S,5R)-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-/m1/s1
InChIKeyXJBRSZAYOKVFRH-GRYCIOLGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate (CID 11031110) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
The canonical SMILES for [(1R,2S,5R)-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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
The InChIKey is XJBRSZAYOKVFRH-GRYCIOLGSA-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-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate?
[(1R,2S,5R)-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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] prop-2-enoate is sourced from PubChem (CID 11031110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).