1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate

C18H35NO5 — CID 90262364

IUPAC1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate
SMILESCCC(C(=O)OCCN(CC)CC)C(C)C(C)C(=O)OCCCO
InChIInChI=1S/C18H35NO5/c1-6-16(18(22)24-13-10-19(7-2)8-3)14(4)15(5)17(21)23-12-9-11-20/h14-16,20H,6-13H2,1-5H3
InChIKeyYLNZGVUUOILJEM-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.10
Rot. Bonds13

About 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate

1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate (PubChem CID 90262364) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate
PubChem CID90262364
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate
SMILESCCC(C(=O)OCCN(CC)CC)C(C)C(C)C(=O)OCCCO
InChIInChI=1S/C18H35NO5/c1-6-16(18(22)24-13-10-19(7-2)8-3)14(4)15(5)17(21)23-12-9-11-20/h14-16,20H,6-13H2,1-5H3
InChIKeyYLNZGVUUOILJEM-UHFFFAOYSA-N
XLogP2.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.10
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

3-(diethylamino)propyl 2-methylpropanoate
CID 58333619
1-O-butyl 7-O-[2-(diethylamino)ethyl] 6-ethyl-2,3,4,4-tetramethylheptanedioate
CID 123766362
2-(diethylamino)ethyl 6-hydroxy-2-phenylhexanoate;hydrochloride
CID 45264976
2-[ethyl(2-methoxyethyl)amino]ethyl 2-methylpropanoate
CID 89149379
bis[3-(diethylamino)propyl] carbonate
CID 18944359
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
2-(diethylamino)ethyl 2,6-diaminohexanoate
CID 175459866
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
CID 175942176
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
4-[2-(diethylamino)ethoxy]-2-hydroxy-4-oxobutanoic acid
CID 87383498
2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
CID 58882718

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate?
The IUPAC name of 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate (CID 90262364) is 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate?
The canonical SMILES for 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate is CCC(C(=O)OCCN(CC)CC)C(C)C(C)C(=O)OCCCO.
What is the InChIKey of 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate?
The InChIKey is YLNZGVUUOILJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-6-16(18(22)24-13-10-19(7-2)8-3)14(4)15(5)17(21)23-12-9-11-20/h14-16,20H,6-13H2,1-5H3.
What are the key properties of 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate?
1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate has a molecular weight of 345.48 g/mol, XLogP of 2.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate is sourced from PubChem (CID 90262364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).