2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one

C22H42O3 — CID 88983810

IUPAC2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one
SMILESCCCCC(CC)C(=O)C(C)(C)OC(CCCC)C(=O)C(C)(C)CC
InChIInChI=1S/C22H42O3/c1-9-13-15-17(11-3)19(23)22(7,8)25-18(16-14-10-2)20(24)21(5,6)12-4/h17-18H,9-16H2,1-8H3
InChIKeyQDAJSPMBCUFMIL-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.13
Rot. Bonds14

About 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one

2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one (PubChem CID 88983810) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one
PubChem CID88983810
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one
SMILESCCCCC(CC)C(=O)C(C)(C)OC(CCCC)C(=O)C(C)(C)CC
InChIInChI=1S/C22H42O3/c1-9-13-15-17(11-3)19(23)22(7,8)25-18(16-14-10-2)20(24)21(5,6)12-4/h17-18H,9-16H2,1-8H3
InChIKeyQDAJSPMBCUFMIL-UHFFFAOYSA-N
XLogP6.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one?
The IUPAC name of 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one (CID 88983810) is 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one.
What is the SMILES notation for 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one?
The canonical SMILES for 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one is CCCCC(CC)C(=O)C(C)(C)OC(CCCC)C(=O)C(C)(C)CC.
What is the InChIKey of 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one?
The InChIKey is QDAJSPMBCUFMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-9-13-15-17(11-3)19(23)22(7,8)25-18(16-14-10-2)20(24)21(5,6)12-4/h17-18H,9-16H2,1-8H3.
What are the key properties of 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one?
2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one has a molecular weight of 354.58 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one is sourced from PubChem (CID 88983810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).