(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one

C11H18O2 — CID 135139711

IUPAC(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one
SMILESCC[C@]1(O)C(=O)CCCC(C)=C1C
InChIInChI=1S/C11H18O2/c1-4-11(13)9(3)8(2)6-5-7-10(11)12/h13H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyHALWLNVVJGVHSX-LLVKDONJSA-N
MW182.26 g/mol
LogP2.22
Rot. Bonds1

About (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one

(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one (PubChem CID 135139711) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one.

Molecular Properties

Compound Name(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one
PubChem CID135139711
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one
SMILESCC[C@]1(O)C(=O)CCCC(C)=C1C
InChIInChI=1S/C11H18O2/c1-4-11(13)9(3)8(2)6-5-7-10(11)12/h13H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyHALWLNVVJGVHSX-LLVKDONJSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one?
The IUPAC name of (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one (CID 135139711) is (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one.
What is the SMILES notation for (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one?
The canonical SMILES for (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one is CC[C@]1(O)C(=O)CCCC(C)=C1C.
What is the InChIKey of (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one?
The InChIKey is HALWLNVVJGVHSX-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-11(13)9(3)8(2)6-5-7-10(11)12/h13H,4-7H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one?
(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one is sourced from PubChem (CID 135139711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).