2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid

C16H31NO8 — CID 162304466

IUPAC2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid
SMILESCCCCCC(=O)OCCN(CC)CC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H25NO2.C4H6O6/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3;5-1(3(7)8)2(6)4(9)10/h4-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyWPTGSQLHNAPRJY-UHFFFAOYSA-N
MW365.42 g/mol
LogP0.33
Rot. Bonds12

About 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid

2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid (PubChem CID 162304466) has the molecular formula C16H31NO8 and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid
PubChem CID162304466
Molecular FormulaC16H31NO8
Molecular Weight365.42 g/mol
Exact Mass365.20
IUPAC Name2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid
SMILESCCCCCC(=O)OCCN(CC)CC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H25NO2.C4H6O6/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3;5-1(3(7)8)2(6)4(9)10/h4-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyWPTGSQLHNAPRJY-UHFFFAOYSA-N
XLogP0.33
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl butanoate;2,3-dihydroxybutanedioic acid
CID 175053259
2-(diethylamino)ethyl pentanoate
CID 14795466
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
3-(diethylamino)propyl octadecanoate
CID 139896219
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
4-[2-(diethylamino)ethoxy]-2-hydroxy-4-oxobutanoic acid
CID 87383498
2-hydroxypropanoic acid;tetradecyl tetradecanoate
CID 159813702
azane;4-[2-(diethylamino)ethoxy]-2-hydroxy-4-oxobutanoic acid
CID 87383497
2-(dibutylamino)ethyl 4-hydroxyundecanoate
CID 153313038
2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
CID 129286239
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid (CID 162304466) is 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid is CCCCCC(=O)OCCN(CC)CC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid?
The InChIKey is WPTGSQLHNAPRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2.C4H6O6/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3;5-1(3(7)8)2(6)4(9)10/h4-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid?
2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid has a molecular weight of 365.42 g/mol, XLogP of 0.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 162304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).