[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate

C13H18O2 — CID 118478416

IUPAC[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@H](C(=C)C)CC=C1C
InChIInChI=1S/C13H18O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h5-6,11-12H,1-2,7-8H2,3-4H3/t11-,12+/m1/s1
InChIKeyJDOHEIHOXVRXSL-NEPJUHHUSA-N
MW206.28 g/mol
LogP3.02
Rot. Bonds3

About [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate

[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate (PubChem CID 118478416) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
PubChem CID118478416
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@H](C(=C)C)CC=C1C
InChIInChI=1S/C13H18O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h5-6,11-12H,1-2,7-8H2,3-4H3/t11-,12+/m1/s1
InChIKeyJDOHEIHOXVRXSL-NEPJUHHUSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate?
The IUPAC name of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate (CID 118478416) is [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate.
What is the SMILES notation for [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate?
The canonical SMILES for [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate is C=CC(=O)O[C@H]1C[C@H](C(=C)C)CC=C1C.
What is the InChIKey of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate?
The InChIKey is JDOHEIHOXVRXSL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h5-6,11-12H,1-2,7-8H2,3-4H3/t11-,12+/m1/s1.
What are the key properties of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate?
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate is sourced from PubChem (CID 118478416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).