2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one

C26H32O2 — CID 102033646

IUPAC2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC=C(C#C[C@]2(C)CC[C@@]2(C)C#CC2=CCC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C26H32O2/c1-23(2)11-7-19(21(27)17-23)9-13-25(5)15-16-26(25,6)14-10-20-8-12-24(3,4)18-22(20)28/h7-8H,11-12,15-18H2,1-6H3/t25-,26-/m1/s1
InChIKeyJUHJMMUVCZEWRV-CLJLJLNGSA-N
MW376.54 g/mol
LogP5.43
Rot. Bonds

About 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one

2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 102033646) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID102033646
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC=C(C#C[C@]2(C)CC[C@@]2(C)C#CC2=CCC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C26H32O2/c1-23(2)11-7-19(21(27)17-23)9-13-25(5)15-16-26(25,6)14-10-20-8-12-24(3,4)18-22(20)28/h7-8H,11-12,15-18H2,1-6H3/t25-,26-/m1/s1
InChIKeyJUHJMMUVCZEWRV-CLJLJLNGSA-N
XLogP5.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one (CID 102033646) is 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC=C(C#C[C@]2(C)CC[C@@]2(C)C#CC2=CCC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JUHJMMUVCZEWRV-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H32O2/c1-23(2)11-7-19(21(27)17-23)9-13-25(5)15-16-26(25,6)14-10-20-8-12-24(3,4)18-22(20)28/h7-8H,11-12,15-18H2,1-6H3/t25-,26-/m1/s1.
What are the key properties of 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one?
2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 376.54 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102033646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).