4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one

C22H44O3 — CID 89314880

IUPAC4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C22H44O3/c1-13-19(5,6)22(11,16-18(2,3)4)17(23)21(9,10)25-15-14-20(7,8)24-12/h13-16H2,1-12H3
InChIKeyNFLHYGYPTLNZTQ-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.04
Rot. Bonds10

About 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one

4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one (PubChem CID 89314880) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one
PubChem CID89314880
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C22H44O3/c1-13-19(5,6)22(11,16-18(2,3)4)17(23)21(9,10)25-15-14-20(7,8)24-12/h13-16H2,1-12H3
InChIKeyNFLHYGYPTLNZTQ-UHFFFAOYSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one (CID 89314880) is 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one is CCC(C)(C)C(C)(CC(C)(C)C)C(=O)C(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one?
The InChIKey is NFLHYGYPTLNZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-13-19(5,6)22(11,16-18(2,3)4)17(23)21(9,10)25-15-14-20(7,8)24-12/h13-16H2,1-12H3.
What are the key properties of 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one?
4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one has a molecular weight of 356.59 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one is sourced from PubChem (CID 89314880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).