(5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one

C10H16O2 — CID 134895671

IUPAC(5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)[C@H](C)[C@H](C)C1
InChIInChI=1S/C10H16O2/c1-4-12-9-5-7(2)8(3)10(11)6-9/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyVSSQGENRRQZMHX-HTQZYQBOSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds2

About (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one

(5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one (PubChem CID 134895671) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
PubChem CID134895671
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)[C@H](C)[C@H](C)C1
InChIInChI=1S/C10H16O2/c1-4-12-9-5-7(2)8(3)10(11)6-9/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyVSSQGENRRQZMHX-HTQZYQBOSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one (CID 134895671) is (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one is CCOC1=CC(=O)[C@H](C)[C@H](C)C1.
What is the InChIKey of (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one?
The InChIKey is VSSQGENRRQZMHX-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-12-9-5-7(2)8(3)10(11)6-9/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one?
(5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 134895671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).