acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate

C20H37NO6 — CID 139889651

IUPACacetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCN(CCO)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C20H37NO6/c1-3-4-5-6-7-8-9-10-11-12-13-21(14-15-22)20(26)18(24)16-19(25)27-17(2)23/h18,22,24H,3-16H2,1-2H3
InChIKeyIBFRQGYDCGYKCP-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.57
Rot. Bonds16

About acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate

acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate (PubChem CID 139889651) has the molecular formula C20H37NO6 and a molecular weight of 387.52 g/mol. Its IUPAC name is acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameacetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate
PubChem CID139889651
Molecular FormulaC20H37NO6
Molecular Weight387.52 g/mol
Exact Mass387.26
IUPAC Nameacetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCN(CCO)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C20H37NO6/c1-3-4-5-6-7-8-9-10-11-12-13-21(14-15-22)20(26)18(24)16-19(25)27-17(2)23/h18,22,24H,3-16H2,1-2H3
InChIKeyIBFRQGYDCGYKCP-UHFFFAOYSA-N
XLogP2.57
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate?
The IUPAC name of acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate (CID 139889651) is acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate.
What is the SMILES notation for acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate?
The canonical SMILES for acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate is CCCCCCCCCCCCN(CCO)C(=O)C(O)CC(=O)OC(C)=O.
What is the InChIKey of acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate?
The InChIKey is IBFRQGYDCGYKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO6/c1-3-4-5-6-7-8-9-10-11-12-13-21(14-15-22)20(26)18(24)16-19(25)27-17(2)23/h18,22,24H,3-16H2,1-2H3.
What are the key properties of acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate?
acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate has a molecular weight of 387.52 g/mol, XLogP of 2.57, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate is sourced from PubChem (CID 139889651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).