6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one

C21H34O5S — CID 139546847

IUPAC6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one
SMILESCOC(OCCC(C)(C)C(=O)CCS(=O)(=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C21H34O5S/c1-16-8-10-17(11-9-16)27(23,24)15-12-18(22)21(5,6)13-14-26-19(25-7)20(2,3)4/h8-11,19H,12-15H2,1-7H3
InChIKeyQHBIELHKFKHVMN-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.18
Rot. Bonds10

About 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one

6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one (PubChem CID 139546847) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one.

Molecular Properties

Compound Name6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one
PubChem CID139546847
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one
SMILESCOC(OCCC(C)(C)C(=O)CCS(=O)(=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C21H34O5S/c1-16-8-10-17(11-9-16)27(23,24)15-12-18(22)21(5,6)13-14-26-19(25-7)20(2,3)4/h8-11,19H,12-15H2,1-7H3
InChIKeyQHBIELHKFKHVMN-UHFFFAOYSA-N
XLogP4.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one?
The IUPAC name of 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one (CID 139546847) is 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one.
What is the SMILES notation for 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one?
The canonical SMILES for 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one is COC(OCCC(C)(C)C(=O)CCS(=O)(=O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one?
The InChIKey is QHBIELHKFKHVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5S/c1-16-8-10-17(11-9-16)27(23,24)15-12-18(22)21(5,6)13-14-26-19(25-7)20(2,3)4/h8-11,19H,12-15H2,1-7H3.
What are the key properties of 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one?
6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one has a molecular weight of 398.57 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methoxy-2,2-dimethylpropoxy)-4,4-dimethyl-1-(4-methylphenyl)sulfonylhexan-3-one is sourced from PubChem (CID 139546847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).