2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one

C35H66O7 — CID 123699177

IUPAC2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one
SMILESCCOC(C)(C)CC(C)(C)OC(C)(C)C(=O)C(C)(C)CC(C)(C)OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C(=O)CC
InChIInChI=1S/C35H66O7/c1-20-25(36)33(14,15)40-24(3)26(37)32(12,13)35(18,19)42-30(8,9)22-28(4,5)27(38)34(16,17)41-31(10,11)23-29(6,7)39-21-2/h24H,20-23H2,1-19H3
InChIKeyNEQZGPZDVNXPMB-UHFFFAOYSA-N
MW598.91 g/mol
LogP8.08
Rot. Bonds19

About 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one

2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one (PubChem CID 123699177) has the molecular formula C35H66O7 and a molecular weight of 598.91 g/mol. Its IUPAC name is 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one.

Molecular Properties

Compound Name2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one
PubChem CID123699177
Molecular FormulaC35H66O7
Molecular Weight598.91 g/mol
Exact Mass598.48
IUPAC Name2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one
SMILESCCOC(C)(C)CC(C)(C)OC(C)(C)C(=O)C(C)(C)CC(C)(C)OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C(=O)CC
InChIInChI=1S/C35H66O7/c1-20-25(36)33(14,15)40-24(3)26(37)32(12,13)35(18,19)42-30(8,9)22-28(4,5)27(38)34(16,17)41-31(10,11)23-29(6,7)39-21-2/h24H,20-23H2,1-19H3
InChIKeyNEQZGPZDVNXPMB-UHFFFAOYSA-N
XLogP8.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one?
The IUPAC name of 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one (CID 123699177) is 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one.
What is the SMILES notation for 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one?
The canonical SMILES for 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one is CCOC(C)(C)CC(C)(C)OC(C)(C)C(=O)C(C)(C)CC(C)(C)OC(C)(C)C(C)(C)C(=O)C(C)OC(C)(C)C(=O)CC.
What is the InChIKey of 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one?
The InChIKey is NEQZGPZDVNXPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O7/c1-20-25(36)33(14,15)40-24(3)26(37)32(12,13)35(18,19)42-30(8,9)22-28(4,5)27(38)34(16,17)41-31(10,11)23-29(6,7)39-21-2/h24H,20-23H2,1-19H3.
What are the key properties of 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one?
2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one has a molecular weight of 598.91 g/mol, XLogP of 8.08, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2,4-dimethylpentan-2-yl)oxy-2,4,4,6-tetramethyl-6-[2,3,3-trimethyl-5-(2-methyl-3-oxopentan-2-yl)oxy-4-oxohexan-2-yl]oxyheptan-3-one is sourced from PubChem (CID 123699177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).