2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C18H36O2 — CID 123494424

IUPAC2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-13(2)18(11,12-15(3,4)5)14(19)20-17(9,10)16(6,7)8/h13H,12H2,1-11H3
InChIKeyWMEVCYIEYGUELY-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.45
Rot. Bonds4

About 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate

2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123494424) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123494424
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-13(2)18(11,12-15(3,4)5)14(19)20-17(9,10)16(6,7)8/h13H,12H2,1-11H3
InChIKeyWMEVCYIEYGUELY-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123494424) is 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is WMEVCYIEYGUELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-13(2)18(11,12-15(3,4)5)14(19)20-17(9,10)16(6,7)8/h13H,12H2,1-11H3.
What are the key properties of 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 284.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).