2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one

C29H54O6 — CID 123626040

IUPAC2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one
SMILESCCOC(C)(C)C(=O)C(C)OC(C)(C)C(C)(C)C(=O)C(C)(C)CC(C)(CC)OC(C)(C)C(=O)CC
InChIInChI=1S/C29H54O6/c1-16-21(30)26(9,10)35-29(15,17-2)19-24(5,6)23(32)25(7,8)28(13,14)34-20(4)22(31)27(11,12)33-18-3/h20H,16-19H2,1-15H3
InChIKeyKVBJVXAXLQUIOH-UHFFFAOYSA-N
MW498.75 g/mol
LogP6.51
Rot. Bonds16

About 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one

2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one (PubChem CID 123626040) has the molecular formula C29H54O6 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one.

Molecular Properties

Compound Name2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one
PubChem CID123626040
Molecular FormulaC29H54O6
Molecular Weight498.75 g/mol
Exact Mass498.39
IUPAC Name2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one
SMILESCCOC(C)(C)C(=O)C(C)OC(C)(C)C(C)(C)C(=O)C(C)(C)CC(C)(CC)OC(C)(C)C(=O)CC
InChIInChI=1S/C29H54O6/c1-16-21(30)26(9,10)35-29(15,17-2)19-24(5,6)23(32)25(7,8)28(13,14)34-20(4)22(31)27(11,12)33-18-3/h20H,16-19H2,1-15H3
InChIKeyKVBJVXAXLQUIOH-UHFFFAOYSA-N
XLogP6.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,3-Dimethyl-1-(oxiran-2-yl)-2-oxoheptoxy]-3,3-dimethyl-1-(oxiran-2-yl)heptan-2-one
CID 21845228
(2-Methyl-3-oxobutan-2-yl) 2-(2,2-dimethylpropanoyl)-6-methoxy-2-methylhexanoate
CID 57866473
12,12,13,13,14,14-Hexamethyl-oxacyclotetradecan-3-one
CID 67248609
8-Hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one
CID 71109232
1-Ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione
CID 88762963
5,6-Diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one
CID 88894281
2-(3,3-Dimethyl-4-oxononan-5-yl)oxy-4-ethyl-2-methyloctan-3-one
CID 88983810
5-Butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one
CID 88984004
(9-Butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate
CID 89060304
(2,3,3-Trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate
CID 89079295
10,10-Dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid
CID 89166039
4-Tert-butyl-2-ethoxy-2,4,6,6-tetramethyloctan-3-one
CID 89233746

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one?
The IUPAC name of 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one (CID 123626040) is 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one.
What is the SMILES notation for 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one?
The canonical SMILES for 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one is CCOC(C)(C)C(=O)C(C)OC(C)(C)C(C)(C)C(=O)C(C)(C)CC(C)(CC)OC(C)(C)C(=O)CC.
What is the InChIKey of 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one?
The InChIKey is KVBJVXAXLQUIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O6/c1-16-21(30)26(9,10)35-29(15,17-2)19-24(5,6)23(32)25(7,8)28(13,14)34-20(4)22(31)27(11,12)33-18-3/h20H,16-19H2,1-15H3.
What are the key properties of 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one?
2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one has a molecular weight of 498.75 g/mol, XLogP of 6.51, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-methyl-3-oxopentan-2-yl)oxy-2,3,3,5,5,7-hexamethyl-7-(2-methyl-3-oxopentan-2-yl)oxynonan-4-one is sourced from PubChem (CID 123626040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).