butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate

C22H40O6 — CID 58133001

IUPACbutyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
SMILESCCCCOC(=O)C(C)(CC(C)(C)C(=O)CCO)CC(C)(CC)C(=O)CCO
InChIInChI=1S/C22H40O6/c1-7-9-14-28-19(27)22(6,15-20(3,4)17(25)10-12-23)16-21(5,8-2)18(26)11-13-24/h23-24H,7-16H2,1-6H3
InChIKeyJADJMDASJLFGDP-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.46
Rot. Bonds15

About butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate

butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate (PubChem CID 58133001) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate.

Molecular Properties

Compound Namebutyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
PubChem CID58133001
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Namebutyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
SMILESCCCCOC(=O)C(C)(CC(C)(C)C(=O)CCO)CC(C)(CC)C(=O)CCO
InChIInChI=1S/C22H40O6/c1-7-9-14-28-19(27)22(6,15-20(3,4)17(25)10-12-23)16-21(5,8-2)18(26)11-13-24/h23-24H,7-16H2,1-6H3
InChIKeyJADJMDASJLFGDP-UHFFFAOYSA-N
XLogP3.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate 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

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
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
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
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
CID 140735921

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate?
The IUPAC name of butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate (CID 58133001) is butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate.
What is the SMILES notation for butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate?
The canonical SMILES for butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate is CCCCOC(=O)C(C)(CC(C)(C)C(=O)CCO)CC(C)(CC)C(=O)CCO.
What is the InChIKey of butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate?
The InChIKey is JADJMDASJLFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-7-9-14-28-19(27)22(6,15-20(3,4)17(25)10-12-23)16-21(5,8-2)18(26)11-13-24/h23-24H,7-16H2,1-6H3.
What are the key properties of butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate?
butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate has a molecular weight of 400.56 g/mol, XLogP of 3.46, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate is sourced from PubChem (CID 58133001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).