4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one

C14H24O — CID 14489319

IUPAC4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C(C)=CC[C@H](C)C1(C)C
InChIInChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,11,13H,7-9H2,1-5H3/t11-,13+/m0/s1
InChIKeyGOWGYNUJGXNVOU-WCQYABFASA-N
MW208.34 g/mol
LogP3.98
Rot. Bonds3

About 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one

4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one (PubChem CID 14489319) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one
PubChem CID14489319
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C(C)=CC[C@H](C)C1(C)C
InChIInChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,11,13H,7-9H2,1-5H3/t11-,13+/m0/s1
InChIKeyGOWGYNUJGXNVOU-WCQYABFASA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one?
The IUPAC name of 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one (CID 14489319) is 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one?
The canonical SMILES for 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one is CC(=O)CC[C@@H]1C(C)=CC[C@H](C)C1(C)C.
What is the InChIKey of 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one?
The InChIKey is GOWGYNUJGXNVOU-WCQYABFASA-N. The full InChI is InChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,11,13H,7-9H2,1-5H3/t11-,13+/m0/s1.
What are the key properties of 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one?
4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one has a molecular weight of 208.34 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one is sourced from PubChem (CID 14489319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).