2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid

C23H38O8 — CID 59893054

IUPAC2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
SMILESCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)O)C(=O)OC1CCOC1=O
InChIInChI=1S/C23H38O8/c1-7-9-10-12-30-19(27)21(3,4)14-23(6,15-22(5,8-2)18(25)26)20(28)31-16-11-13-29-17(16)24/h16H,7-15H2,1-6H3,(H,25,26)
InChIKeyLQLGWXFWDWBLEU-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.89
Rot. Bonds13

About 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid

2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid (PubChem CID 59893054) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
PubChem CID59893054
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
SMILESCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)O)C(=O)OC1CCOC1=O
InChIInChI=1S/C23H38O8/c1-7-9-10-12-30-19(27)21(3,4)14-23(6,15-22(5,8-2)18(25)26)20(28)31-16-11-13-29-17(16)24/h16H,7-15H2,1-6H3,(H,25,26)
InChIKeyLQLGWXFWDWBLEU-UHFFFAOYSA-N
XLogP3.89
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
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
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580
(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 134267853
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
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
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
CID 91544709
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid?
The IUPAC name of 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid (CID 59893054) is 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid.
What is the SMILES notation for 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid?
The canonical SMILES for 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid is CCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)O)C(=O)OC1CCOC1=O.
What is the InChIKey of 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid?
The InChIKey is LQLGWXFWDWBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O8/c1-7-9-10-12-30-19(27)21(3,4)14-23(6,15-22(5,8-2)18(25)26)20(28)31-16-11-13-29-17(16)24/h16H,7-15H2,1-6H3,(H,25,26).
What are the key properties of 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid?
2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid has a molecular weight of 442.55 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid is sourced from PubChem (CID 59893054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).