(6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one

C13H22O3 — CID 10775631

IUPAC(6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one
SMILESCOC(CCC[C@@H]1CCC(C)=CC1=O)OC
InChIInChI=1S/C13H22O3/c1-10-7-8-11(12(14)9-10)5-4-6-13(15-2)16-3/h9,11,13H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyLRRGMRDDKUJLMZ-LLVKDONJSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds6

About (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one

(6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one (PubChem CID 10775631) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one
PubChem CID10775631
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one
SMILESCOC(CCC[C@@H]1CCC(C)=CC1=O)OC
InChIInChI=1S/C13H22O3/c1-10-7-8-11(12(14)9-10)5-4-6-13(15-2)16-3/h9,11,13H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyLRRGMRDDKUJLMZ-LLVKDONJSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one (CID 10775631) is (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one is COC(CCC[C@@H]1CCC(C)=CC1=O)OC.
What is the InChIKey of (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one?
The InChIKey is LRRGMRDDKUJLMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-7-8-11(12(14)9-10)5-4-6-13(15-2)16-3/h9,11,13H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one?
(6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10775631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).