4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one

C19H30O — CID 114966057

IUPAC4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
SMILESCc1cc(C)c(CC(=O)CC(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C19H30O/c1-13-8-15(3)18(16(4)9-13)11-17(20)10-14(2)12-19(5,6)7/h8-9,14H,10-12H2,1-7H3
InChIKeyQISWRHGTIZPRAL-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.19
Rot. Bonds5

About 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one

4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one (PubChem CID 114966057) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one.

Molecular Properties

Compound Name4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
PubChem CID114966057
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
SMILESCc1cc(C)c(CC(=O)CC(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C19H30O/c1-13-8-15(3)18(16(4)9-13)11-17(20)10-14(2)12-19(5,6)7/h8-9,14H,10-12H2,1-7H3
InChIKeyQISWRHGTIZPRAL-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
The IUPAC name of 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one (CID 114966057) is 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one.
What is the SMILES notation for 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
The canonical SMILES for 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one is Cc1cc(C)c(CC(=O)CC(C)CC(C)(C)C)c(C)c1.
What is the InChIKey of 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
The InChIKey is QISWRHGTIZPRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-13-8-15(3)18(16(4)9-13)11-17(20)10-14(2)12-19(5,6)7/h8-9,14H,10-12H2,1-7H3.
What are the key properties of 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one has a molecular weight of 274.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one is sourced from PubChem (CID 114966057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).