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

C10H14O3 — CID 101184830

IUPAC[(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC[C@@]1(C)C=O
InChIInChI=1S/C10H14O3/c1-8(12)13-9-5-3-4-6-10(9,2)7-11/h3,5,7,9H,4,6H2,1-2H3/t9-,10-/m0/s1
InChIKeyJBIUCCOQANAWJI-UWVGGRQHSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

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

[(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate (PubChem CID 101184830) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate
PubChem CID101184830
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC[C@@]1(C)C=O
InChIInChI=1S/C10H14O3/c1-8(12)13-9-5-3-4-6-10(9,2)7-11/h3,5,7,9H,4,6H2,1-2H3/t9-,10-/m0/s1
InChIKeyJBIUCCOQANAWJI-UWVGGRQHSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
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-formyl-6-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate (CID 101184830) is [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=CCC[C@@]1(C)C=O.
What is the InChIKey of [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is JBIUCCOQANAWJI-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(12)13-9-5-3-4-6-10(9,2)7-11/h3,5,7,9H,4,6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate?
[(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 101184830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).