1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate

C23H45NO4 — CID 123766362

IUPAC1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate
SMILESCCCCOC(=O)C(C)C(C)C(C)(C)CC(CC)C(=O)OCCN(CC)CC
InChIInChI=1S/C23H45NO4/c1-9-13-15-27-21(25)18(5)19(6)23(7,8)17-20(10-2)22(26)28-16-14-24(11-3)12-4/h18-20H,9-17H2,1-8H3
InChIKeyVGBBGLJIRXEEPH-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.93
Rot. Bonds15

About 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate

1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate (PubChem CID 123766362) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate.

Molecular Properties

Compound Name1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate
PubChem CID123766362
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Name1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate
SMILESCCCCOC(=O)C(C)C(C)C(C)(C)CC(CC)C(=O)OCCN(CC)CC
InChIInChI=1S/C23H45NO4/c1-9-13-15-27-21(25)18(5)19(6)23(7,8)17-20(10-2)22(26)28-16-14-24(11-3)12-4/h18-20H,9-17H2,1-8H3
InChIKeyVGBBGLJIRXEEPH-UHFFFAOYSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate
CID 90262364
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
butyl 2-butylhexanoate;stannane
CID 172996715
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
CID 58586512
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
3-(diethylamino)propyl 2-methylpropanoate
CID 58333619
icosyl 2-ethylbutanoate
CID 91709792
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
nonadecyl 2-ethylbutanoate
CID 91709791
butyl 2-[[ethyl(methyl)amino]methyl]hexanoate;ethane
CID 155693109

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate?
The IUPAC name of 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate (CID 123766362) is 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate.
What is the SMILES notation for 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate?
The canonical SMILES for 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate is CCCCOC(=O)C(C)C(C)C(C)(C)CC(CC)C(=O)OCCN(CC)CC.
What is the InChIKey of 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate?
The InChIKey is VGBBGLJIRXEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-9-13-15-27-21(25)18(5)19(6)23(7,8)17-20(10-2)22(26)28-16-14-24(11-3)12-4/h18-20H,9-17H2,1-8H3.
What are the key properties of 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate?
1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate has a molecular weight of 399.62 g/mol, XLogP of 4.93, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate is sourced from PubChem (CID 123766362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).