[2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate

C23H44O4 — CID 166811189

IUPAC[2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate
SMILESCCC(=O)C(C)(C)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4/c1-13-17(24)23(11,12)26-15-14-22(9,10)27-18(25)20(5,6)16-21(7,8)19(2,3)4/h13-16H2,1-12H3
InChIKeyNLFACRBPXUHUCC-UHFFFAOYSA-N
MW384.60 g/mol
LogP5.96
Rot. Bonds10

About [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate

[2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate (PubChem CID 166811189) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate.

Molecular Properties

Compound Name[2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate
PubChem CID166811189
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate
SMILESCCC(=O)C(C)(C)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4/c1-13-17(24)23(11,12)26-15-14-22(9,10)27-18(25)20(5,6)16-21(7,8)19(2,3)4/h13-16H2,1-12H3
InChIKeyNLFACRBPXUHUCC-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate?
The IUPAC name of [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate (CID 166811189) is [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate.
What is the SMILES notation for [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate?
The canonical SMILES for [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate is CCC(=O)C(C)(C)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(C)(C)C.
What is the InChIKey of [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate?
The InChIKey is NLFACRBPXUHUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-13-17(24)23(11,12)26-15-14-22(9,10)27-18(25)20(5,6)16-21(7,8)19(2,3)4/h13-16H2,1-12H3.
What are the key properties of [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate?
[2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate has a molecular weight of 384.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate is sourced from PubChem (CID 166811189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).