2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid

C33H61NO10 — CID 58301351

IUPAC2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
SMILESCCCCOC(=O)C(C)(C)CC(CCC)(CC(C)(CC(C)(CC)C(=O)OCOCCOCC)C(=O)OCCN(C)C)C(=O)O
InChIInChI=1S/C33H61NO10/c1-11-15-18-42-27(37)30(5,6)22-33(16-12-2,26(35)36)24-32(8,29(39)43-19-17-34(9)10)23-31(7,13-3)28(38)44-25-41-21-20-40-14-4/h11-25H2,1-10H3,(H,35,36)
InChIKeyXJUAAQAKNDFCEY-UHFFFAOYSA-N
MW631.85 g/mol
LogP5.48
Rot. Bonds25

About 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid

2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid (PubChem CID 58301351) has the molecular formula C33H61NO10 and a molecular weight of 631.85 g/mol. Its IUPAC name is 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid.

Molecular Properties

Compound Name2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
PubChem CID58301351
Molecular FormulaC33H61NO10
Molecular Weight631.85 g/mol
Exact Mass631.43
IUPAC Name2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
SMILESCCCCOC(=O)C(C)(C)CC(CCC)(CC(C)(CC(C)(CC)C(=O)OCOCCOCC)C(=O)OCCN(C)C)C(=O)O
InChIInChI=1S/C33H61NO10/c1-11-15-18-42-27(37)30(5,6)22-33(16-12-2,26(35)36)24-32(8,29(39)43-19-17-34(9)10)23-31(7,13-3)28(38)44-25-41-21-20-40-14-4/h11-25H2,1-10H3,(H,35,36)
InChIKeyXJUAAQAKNDFCEY-UHFFFAOYSA-N
XLogP5.48
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.85
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid
CID 158032758
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
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
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
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-ethoxyethoxymethyl 2,2-dimethylbutanoate;2-ethyl-2-methylpentanoate
CID 159594845
2-(dimethylamino)ethyl 2-methyl-2-propylhexanoate
CID 142030334
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
2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
CID 59456217

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid?
The IUPAC name of 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid (CID 58301351) is 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid.
What is the SMILES notation for 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid?
The canonical SMILES for 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid is CCCCOC(=O)C(C)(C)CC(CCC)(CC(C)(CC(C)(CC)C(=O)OCOCCOCC)C(=O)OCCN(C)C)C(=O)O.
What is the InChIKey of 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid?
The InChIKey is XJUAAQAKNDFCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO10/c1-11-15-18-42-27(37)30(5,6)22-33(16-12-2,26(35)36)24-32(8,29(39)43-19-17-34(9)10)23-31(7,13-3)28(38)44-25-41-21-20-40-14-4/h11-25H2,1-10H3,(H,35,36).
What are the key properties of 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid?
2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid has a molecular weight of 631.85 g/mol, XLogP of 5.48, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid is sourced from PubChem (CID 58301351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).