propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate

C19H34O4 — CID 58612878

IUPACpropan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
SMILESCCC(C)(CC(C)(CC(C)(C)C(C)=O)C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C19H34O4/c1-10-18(8,16(22)23-13(2)3)12-19(9,15(5)21)11-17(6,7)14(4)20/h13H,10-12H2,1-9H3
InChIKeyZTJHQLMFJAMUIR-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.34
Rot. Bonds9

About propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate

propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate (PubChem CID 58612878) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
PubChem CID58612878
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namepropan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
SMILESCCC(C)(CC(C)(CC(C)(C)C(C)=O)C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C19H34O4/c1-10-18(8,16(22)23-13(2)3)12-19(9,15(5)21)11-17(6,7)14(4)20/h13H,10-12H2,1-9H3
InChIKeyZTJHQLMFJAMUIR-UHFFFAOYSA-N
XLogP4.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The IUPAC name of propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate (CID 58612878) is propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate.
What is the SMILES notation for propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The canonical SMILES for propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate is CCC(C)(CC(C)(CC(C)(C)C(C)=O)C(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The InChIKey is ZTJHQLMFJAMUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-10-18(8,16(22)23-13(2)3)12-19(9,15(5)21)11-17(6,7)14(4)20/h13H,10-12H2,1-9H3.
What are the key properties of propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate has a molecular weight of 326.48 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate is sourced from PubChem (CID 58612878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).