4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one

C13H22O — CID 57031667

IUPAC4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)C=C[C@@H]1C(C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/t10?,12-/m1/s1
InChIKeyYJRODKCOICMRBO-TVKKRMFBSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds2

About 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one

4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one (PubChem CID 57031667) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID57031667
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)C=C[C@@H]1C(C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/t10?,12-/m1/s1
InChIKeyYJRODKCOICMRBO-TVKKRMFBSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The IUPAC name of 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one (CID 57031667) is 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one is CC(=O)C=C[C@@H]1C(C)CCCC1(C)C.
What is the InChIKey of 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The InChIKey is YJRODKCOICMRBO-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/t10?,12-/m1/s1.
What are the key properties of 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 57031667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).