(2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one

C12H22O — CID 15241196

IUPAC(2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C12H22O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h8-11H,5-7H2,1-4H3/t9-,10+,11+/m0/s1
InChIKeyVXGVKPGULBZBOZ-HBNTYKKESA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds2

About (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one

(2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 15241196) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID15241196
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C12H22O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h8-11H,5-7H2,1-4H3/t9-,10+,11+/m0/s1
InChIKeyVXGVKPGULBZBOZ-HBNTYKKESA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 15241196) is (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one is CC[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]1C.
What is the InChIKey of (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is VXGVKPGULBZBOZ-HBNTYKKESA-N. The full InChI is InChI=1S/C12H22O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h8-11H,5-7H2,1-4H3/t9-,10+,11+/m0/s1.
What are the key properties of (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one?
(2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 15241196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).