propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate

C19H34O4 — CID 58612877

IUPACpropyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
SMILESCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(C)=O)C(C)=O
InChIInChI=1S/C19H34O4/c1-9-11-23-16(22)18(7,10-2)13-19(8,15(4)21)12-17(5,6)14(3)20/h9-13H2,1-8H3
InChIKeyNBIGCPQBYKUWAV-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.35
Rot. Bonds10

About propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate

propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate (PubChem CID 58612877) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate.

Molecular Properties

Compound Namepropyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
PubChem CID58612877
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namepropyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
SMILESCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(C)=O)C(C)=O
InChIInChI=1S/C19H34O4/c1-9-11-23-16(22)18(7,10-2)13-19(8,15(4)21)12-17(5,6)14(3)20/h9-13H2,1-8H3
InChIKeyNBIGCPQBYKUWAV-UHFFFAOYSA-N
XLogP4.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The IUPAC name of propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate (CID 58612877) is propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate.
What is the SMILES notation for propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The canonical SMILES for propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate is CCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(C)=O)C(C)=O.
What is the InChIKey of propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The InChIKey is NBIGCPQBYKUWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-9-11-23-16(22)18(7,10-2)13-19(8,15(4)21)12-17(5,6)14(3)20/h9-13H2,1-8H3.
What are the key properties of propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate has a molecular weight of 326.48 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate is sourced from PubChem (CID 58612877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).