[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate

C11H16O3 — CID 135075464

IUPAC[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)CC[C@@]1(C)C=O
InChIInChI=1S/C11H16O3/c1-8-4-5-11(3,7-12)10(6-8)14-9(2)13/h6-7,10H,4-5H2,1-3H3/t10-,11-/m0/s1
InChIKeySQTXNWCMVAGFKX-QWRGUYRKSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds2

About [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate

[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate (PubChem CID 135075464) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate
PubChem CID135075464
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)CC[C@@]1(C)C=O
InChIInChI=1S/C11H16O3/c1-8-4-5-11(3,7-12)10(6-8)14-9(2)13/h6-7,10H,4-5H2,1-3H3/t10-,11-/m0/s1
InChIKeySQTXNWCMVAGFKX-QWRGUYRKSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
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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Related Compounds

(3,5,5-Trimethylcyclohex-2-en-1-yl) acetate
CID 10976128
[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
CID 11194556
[(1R,6S)-6-formylcyclohex-2-en-1-yl] acetate
CID 96009201
(4,4-Dimethyl-6-oxocyclohexen-1-yl)methyl acetate
CID 44370297
(3-Formyl-2,4,4-trimethylcyclohex-2-en-1-yl) acetate
CID 184626
2-Cyclohexen-1-one, 4-acetoxy-2,6,6-trimethyl-
CID 566620
3-Methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate
CID 11564720
(5,5-Dimethyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15139386
methyl 2-methyl-2-[(2R,6R)-6-pentyl-3,6-dihydro-2H-pyran-2-yl]propanoate
CID 44243677
[(1S,6R)-6-formyl-6-methylcyclohex-2-en-1-yl] acetate
CID 101184830
3-oxopropyl (3S)-3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
CID 102165535
(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one
CID 122378139

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate (CID 135075464) is [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(C)CC[C@@]1(C)C=O.
What is the InChIKey of [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is SQTXNWCMVAGFKX-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-4-5-11(3,7-12)10(6-8)14-9(2)13/h6-7,10H,4-5H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate?
[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 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-3,6-dimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 135075464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).