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

C13H22O — CID 69302793

IUPAC1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
SMILESCC=CC(=O)[C@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,10,12H,6,8-9H2,1-4H3/t10-,12+/m0/s1
InChIKeyDDDIVAXBYDCLRR-CMPLNLGQSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds2

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

1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one (PubChem CID 69302793) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
PubChem CID69302793
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
SMILESCC=CC(=O)[C@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,10,12H,6,8-9H2,1-4H3/t10-,12+/m0/s1
InChIKeyDDDIVAXBYDCLRR-CMPLNLGQSA-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 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one?
The IUPAC name of 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one (CID 69302793) is 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one.
What is the SMILES notation for 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one?
The canonical SMILES for 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one is CC=CC(=O)[C@H]1[C@@H](C)CCCC1(C)C.
What is the InChIKey of 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one?
The InChIKey is DDDIVAXBYDCLRR-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,10,12H,6,8-9H2,1-4H3/t10-,12+/m0/s1.
What are the key properties of 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one?
1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-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 1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one is sourced from PubChem (CID 69302793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).