2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone

C23H38O2 — CID 70255237

IUPAC2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone
SMILESCCC(C(OCC(=O)c1ccccc1)C(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H38O2/c1-9-18(22(3,4)5)21(19(10-2)23(6,7)8)25-16-20(24)17-14-12-11-13-15-17/h11-15,18-19,21H,9-10,16H2,1-8H3
InChIKeyIXXYITZCZSYGDP-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.40
Rot. Bonds8

About 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone

2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone (PubChem CID 70255237) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone.

Molecular Properties

Compound Name2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone
PubChem CID70255237
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone
SMILESCCC(C(OCC(=O)c1ccccc1)C(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H38O2/c1-9-18(22(3,4)5)21(19(10-2)23(6,7)8)25-16-20(24)17-14-12-11-13-15-17/h11-15,18-19,21H,9-10,16H2,1-8H3
InChIKeyIXXYITZCZSYGDP-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone?
The IUPAC name of 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone (CID 70255237) is 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone.
What is the SMILES notation for 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone?
The canonical SMILES for 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone is CCC(C(OCC(=O)c1ccccc1)C(CC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone?
The InChIKey is IXXYITZCZSYGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-9-18(22(3,4)5)21(19(10-2)23(6,7)8)25-16-20(24)17-14-12-11-13-15-17/h11-15,18-19,21H,9-10,16H2,1-8H3.
What are the key properties of 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone?
2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone has a molecular weight of 346.56 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-2,2,6,6-tetramethylheptan-4-yl)oxy-1-phenylethanone is sourced from PubChem (CID 70255237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).