2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one

C23H46O3 — CID 155468443

IUPAC2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one
SMILESCC(C)(C)OC(C)(C)CCOC(C)(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C23H46O3/c1-18(2,3)17(24)21(9,10)22(11,12)23(13,14)25-16-15-20(7,8)26-19(4,5)6/h15-16H2,1-14H3
InChIKeyRUQZREYQDQZMHM-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.43
Rot. Bonds8

About 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one

2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one (PubChem CID 155468443) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one.

Molecular Properties

Compound Name2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one
PubChem CID155468443
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one
SMILESCC(C)(C)OC(C)(C)CCOC(C)(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C23H46O3/c1-18(2,3)17(24)21(9,10)22(11,12)23(13,14)25-16-15-20(7,8)26-19(4,5)6/h15-16H2,1-14H3
InChIKeyRUQZREYQDQZMHM-UHFFFAOYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-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

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989
3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane
CID 171622091
2,4-dimethyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypentane
CID 123352444
2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropan-2-yl-oxophosphanium
CID 123372545
2-tert-butylsulfanyl-2-methylpropane;methane;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;2,2,4,4-tetramethylpentane;2,2,4,4-tetramethylpentan-3-one
CID 161224173
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
2,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanoic acid
CID 112590814
2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one
CID 159964177
tert-butyl 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 88982761
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 88535293
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
CID 166655528

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
The IUPAC name of 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one (CID 155468443) is 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one.
What is the SMILES notation for 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
The canonical SMILES for 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one is CC(C)(C)OC(C)(C)CCOC(C)(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
The InChIKey is RUQZREYQDQZMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-18(2,3)17(24)21(9,10)22(11,12)23(13,14)25-16-15-20(7,8)26-19(4,5)6/h15-16H2,1-14H3.
What are the key properties of 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one has a molecular weight of 370.62 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5,6-heptamethyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one is sourced from PubChem (CID 155468443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).