2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid

C26H49NO6 — CID 158032758

IUPAC2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid
SMILESCCCCOC(=O)C(C)(C)CCC(CCC)(CCC(C)(CC)C(=O)OCCN(C)C)C(=O)O
InChIInChI=1S/C26H49NO6/c1-9-12-19-32-22(30)24(4,5)14-16-26(13-10-2,21(28)29)17-15-25(6,11-3)23(31)33-20-18-27(7)8/h9-20H2,1-8H3,(H,28,29)
InChIKeyFHJLACBZYFDELM-UHFFFAOYSA-N
MW471.68 g/mol
LogP5.31
Rot. Bonds18

About 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid

2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid (PubChem CID 158032758) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid.

Molecular Properties

Compound Name2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid
PubChem CID158032758
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid
SMILESCCCCOC(=O)C(C)(C)CCC(CCC)(CCC(C)(CC)C(=O)OCCN(C)C)C(=O)O
InChIInChI=1S/C26H49NO6/c1-9-12-19-32-22(30)24(4,5)14-16-26(13-10-2,21(28)29)17-15-25(6,11-3)23(31)33-20-18-27(7)8/h9-20H2,1-8H3,(H,28,29)
InChIKeyFHJLACBZYFDELM-UHFFFAOYSA-N
XLogP5.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
CID 58301351
2-(dimethylamino)ethyl 2-methyl-2-propylhexanoate
CID 142030334
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
CID 59456217
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
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid
CID 163413652
CID 170522359
CID 170522359
heptyl 2,2-dimethylpentanoate
CID 138486216
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid?
The IUPAC name of 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid (CID 158032758) is 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid.
What is the SMILES notation for 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid?
The canonical SMILES for 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid is CCCCOC(=O)C(C)(C)CCC(CCC)(CCC(C)(CC)C(=O)OCCN(C)C)C(=O)O.
What is the InChIKey of 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid?
The InChIKey is FHJLACBZYFDELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO6/c1-9-12-19-32-22(30)24(4,5)14-16-26(13-10-2,21(28)29)17-15-25(6,11-3)23(31)33-20-18-27(7)8/h9-20H2,1-8H3,(H,28,29).
What are the key properties of 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid?
2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid has a molecular weight of 471.68 g/mol, XLogP of 5.31, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid is sourced from PubChem (CID 158032758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).