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

C20H37NO5 — CID 139889644

IUPACacetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCN(CC)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C20H37NO5/c1-4-6-7-8-9-10-11-12-13-14-15-21(5-2)20(25)18(23)16-19(24)26-17(3)22/h18,23H,4-16H2,1-3H3
InChIKeyZTXOBSLJUHXCLD-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.60
Rot. Bonds15

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

acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate (PubChem CID 139889644) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameacetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate
PubChem CID139889644
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Nameacetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCN(CC)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C20H37NO5/c1-4-6-7-8-9-10-11-12-13-14-15-21(5-2)20(25)18(23)16-19(24)26-17(3)22/h18,23H,4-16H2,1-3H3
InChIKeyZTXOBSLJUHXCLD-UHFFFAOYSA-N
XLogP3.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(ethyl)amino]-3-hydroxy-4-oxobutanoate?
The IUPAC name of acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate (CID 139889644) is acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate.
What is the SMILES notation for acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate?
The canonical SMILES for acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate is CCCCCCCCCCCCN(CC)C(=O)C(O)CC(=O)OC(C)=O.
What is the InChIKey of acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate?
The InChIKey is ZTXOBSLJUHXCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO5/c1-4-6-7-8-9-10-11-12-13-14-15-21(5-2)20(25)18(23)16-19(24)26-17(3)22/h18,23H,4-16H2,1-3H3.
What are the key properties of acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate?
acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate has a molecular weight of 371.52 g/mol, XLogP of 3.60, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate is sourced from PubChem (CID 139889644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).