4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid

C18H35NO5 — CID 3642366

IUPAC4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCN(CCOCCO)C(=O)CCC(=O)O
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-12-19(13-15-24-16-14-20)17(21)10-11-18(22)23/h20H,2-16H2,1H3,(H,22,23)
InChIKeyMSQUHBMGRSXFSB-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.83
Rot. Bonds17

About 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid

4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid (PubChem CID 3642366) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid
PubChem CID3642366
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCN(CCOCCO)C(=O)CCC(=O)O
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-12-19(13-15-24-16-14-20)17(21)10-11-18(22)23/h20H,2-16H2,1H3,(H,22,23)
InChIKeyMSQUHBMGRSXFSB-UHFFFAOYSA-N
XLogP2.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-5-oxopentanoic acid
CID 4648464
4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid
CID 170390222
5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 4249271
5-[dodecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 3327621
3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid
CID 91166043
1-decyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,3-dimethylurea
CID 3648902
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
N,N-bis(2-ethoxyethyl)dodecanamide
CID 87526086
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(didecylamino)-4-oxobutanoate
CID 176758965
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate
CID 176758962
N,N-bis[2-(2-hydroxyethoxy)ethyl]propanamide
CID 91261493

Frequently Asked Questions

What is the IUPAC name of 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid (CID 3642366) is 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid is CCCCCCCCCCN(CCOCCO)C(=O)CCC(=O)O.
What is the InChIKey of 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is MSQUHBMGRSXFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-12-19(13-15-24-16-14-20)17(21)10-11-18(22)23/h20H,2-16H2,1H3,(H,22,23).
What are the key properties of 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid?
4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 345.48 g/mol, XLogP of 2.83, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3642366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).