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

C18H32O4 — CID 58612876

IUPACethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
SMILESCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(C)=O)C(C)=O
InChIInChI=1S/C18H32O4/c1-9-17(7,15(21)22-10-2)12-18(8,14(4)20)11-16(5,6)13(3)19/h9-12H2,1-8H3
InChIKeyLDXADULVAVSNLF-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.96
Rot. Bonds9

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

ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate (PubChem CID 58612876) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
PubChem CID58612876
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nameethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
SMILESCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(C)=O)C(C)=O
InChIInChI=1S/C18H32O4/c1-9-17(7,15(21)22-10-2)12-18(8,14(4)20)11-16(5,6)13(3)19/h9-12H2,1-8H3
InChIKeyLDXADULVAVSNLF-UHFFFAOYSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
7-(2-acetyloxyethoxy)-4-ethoxycarbonyl-2-ethyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 118602079
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
CID 144536218
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
CID 23391468
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The IUPAC name of ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate (CID 58612876) is ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate.
What is the SMILES notation for ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The canonical SMILES for ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate is CCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(C)=O)C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
The InChIKey is LDXADULVAVSNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-9-17(7,15(21)22-10-2)12-18(8,14(4)20)11-16(5,6)13(3)19/h9-12H2,1-8H3.
What are the key properties of ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate?
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate has a molecular weight of 312.45 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate is sourced from PubChem (CID 58612876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).