2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one

C30H60O6 — CID 169283744

IUPAC2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one
SMILESCC(C)(C)OCC(OC(C)(C)C)C(OC(C)(C)C)C(OC(C)(C)C)C(OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C30H60O6/c1-25(2,3)24(31)23(36-30(16,17)18)22(35-29(13,14)15)21(34-28(10,11)12)20(33-27(7,8)9)19-32-26(4,5)6/h20-23H,19H2,1-18H3
InChIKeyQFQMWRZQSUVXDZ-UHFFFAOYSA-N
MW516.80 g/mol
LogP7.15
Rot. Bonds10

About 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one

2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one (PubChem CID 169283744) has the molecular formula C30H60O6 and a molecular weight of 516.80 g/mol. Its IUPAC name is 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one
PubChem CID169283744
Molecular FormulaC30H60O6
Molecular Weight516.80 g/mol
Exact Mass516.44
IUPAC Name2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one
SMILESCC(C)(C)OCC(OC(C)(C)C)C(OC(C)(C)C)C(OC(C)(C)C)C(OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C30H60O6/c1-25(2,3)24(31)23(36-30(16,17)18)22(35-29(13,14)15)21(34-28(10,11)12)20(33-27(7,8)9)19-32-26(4,5)6/h20-23H,19H2,1-18H3
InChIKeyQFQMWRZQSUVXDZ-UHFFFAOYSA-N
XLogP7.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one?
The IUPAC name of 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one (CID 169283744) is 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one.
What is the SMILES notation for 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one?
The canonical SMILES for 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one is CC(C)(C)OCC(OC(C)(C)C)C(OC(C)(C)C)C(OC(C)(C)C)C(OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one?
The InChIKey is QFQMWRZQSUVXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O6/c1-25(2,3)24(31)23(36-30(16,17)18)22(35-29(13,14)15)21(34-28(10,11)12)20(33-27(7,8)9)19-32-26(4,5)6/h20-23H,19H2,1-18H3.
What are the key properties of 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one?
2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one has a molecular weight of 516.80 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5,6,7,8-pentakis[(2-methylpropan-2-yl)oxy]octan-3-one is sourced from PubChem (CID 169283744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).