[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate

C9H12O3 — CID 11194556

IUPAC[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC[C@H]1C=O
InChIInChI=1S/C9H12O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h3,5-6,8-9H,2,4H2,1H3/t8-,9-/m0/s1
InChIKeySSIZYDVAXPXFAA-IUCAKERBSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate

[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate (PubChem CID 11194556) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
PubChem CID11194556
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC[C@H]1C=O
InChIInChI=1S/C9H12O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h3,5-6,8-9H,2,4H2,1H3/t8-,9-/m0/s1
InChIKeySSIZYDVAXPXFAA-IUCAKERBSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate (CID 11194556) is [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=CCC[C@H]1C=O.
What is the InChIKey of [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate?
The InChIKey is SSIZYDVAXPXFAA-IUCAKERBSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h3,5-6,8-9H,2,4H2,1H3/t8-,9-/m0/s1.
What are the key properties of [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate?
[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11194556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).