5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one

C28H42O2S — CID 123888152

IUPAC5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one
SMILESCC1CCC(C(=O)CCC(Cc2csc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
InChIInChI=1S/C28H42O2S/c1-20-5-7-23(8-6-20)27(30)14-11-24(22-9-12-25(29)13-10-22)17-21-18-26(31-19-21)15-16-28(2,3)4/h18-20,22-25,29H,5-14,17H2,1-4H3
InChIKeyOHALKSIRXAIUBW-UHFFFAOYSA-N
MW442.71 g/mol
LogP7.03
Rot. Bonds7

About 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one

5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one (PubChem CID 123888152) has the molecular formula C28H42O2S and a molecular weight of 442.71 g/mol. Its IUPAC name is 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one.

Molecular Properties

Compound Name5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one
PubChem CID123888152
Molecular FormulaC28H42O2S
Molecular Weight442.71 g/mol
Exact Mass442.29
IUPAC Name5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one
SMILESCC1CCC(C(=O)CCC(Cc2csc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
InChIInChI=1S/C28H42O2S/c1-20-5-7-23(8-6-20)27(30)14-11-24(22-9-12-25(29)13-10-22)17-21-18-26(31-19-21)15-16-28(2,3)4/h18-20,22-25,29H,5-14,17H2,1-4H3
InChIKeyOHALKSIRXAIUBW-UHFFFAOYSA-N
XLogP7.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one?
The IUPAC name of 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one (CID 123888152) is 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one.
What is the SMILES notation for 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one?
The canonical SMILES for 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one is CC1CCC(C(=O)CCC(Cc2csc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1.
What is the InChIKey of 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one?
The InChIKey is OHALKSIRXAIUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S/c1-20-5-7-23(8-6-20)27(30)14-11-24(22-9-12-25(29)13-10-22)17-21-18-26(31-19-21)15-16-28(2,3)4/h18-20,22-25,29H,5-14,17H2,1-4H3.
What are the key properties of 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one?
5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one has a molecular weight of 442.71 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-(4-hydroxycyclohexyl)-1-(4-methylcyclohexyl)pentan-1-one is sourced from PubChem (CID 123888152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).