4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid

C18H35NO5 — CID 139889655

IUPAC4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CCO)C(=O)C(O)CC(=O)O
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-14-20)18(24)16(21)15-17(22)23/h16,20-21H,2-15H2,1H3,(H,22,23)
InChIKeyYPFWXFLTYACTOS-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.56
Rot. Bonds16

About 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid

4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid (PubChem CID 139889655) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid
PubChem CID139889655
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CCO)C(=O)C(O)CC(=O)O
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-14-20)18(24)16(21)15-17(22)23/h16,20-21H,2-15H2,1H3,(H,22,23)
InChIKeyYPFWXFLTYACTOS-UHFFFAOYSA-N
XLogP2.56
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid (CID 139889655) is 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid is CCCCCCCCCCCCN(CCO)C(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is YPFWXFLTYACTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-14-20)18(24)16(21)15-17(22)23/h16,20-21H,2-15H2,1H3,(H,22,23).
What are the key properties of 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid?
4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 345.48 g/mol, XLogP of 2.56, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139889655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).