acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate

C17H31NO5 — CID 139889645

IUPACacetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCN(C)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C17H31NO5/c1-4-5-6-7-8-9-10-11-12-18(3)17(22)15(20)13-16(21)23-14(2)19/h15,20H,4-13H2,1-3H3
InChIKeyQGJOEQMMZLNYOA-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.43
Rot. Bonds12

About acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate

acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate (PubChem CID 139889645) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameacetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate
PubChem CID139889645
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nameacetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCN(C)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C17H31NO5/c1-4-5-6-7-8-9-10-11-12-18(3)17(22)15(20)13-16(21)23-14(2)19/h15,20H,4-13H2,1-3H3
InChIKeyQGJOEQMMZLNYOA-UHFFFAOYSA-N
XLogP2.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.43
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-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
The IUPAC name of acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate (CID 139889645) is acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate.
What is the SMILES notation for acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
The canonical SMILES for acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate is CCCCCCCCCCN(C)C(=O)C(O)CC(=O)OC(C)=O.
What is the InChIKey of acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
The InChIKey is QGJOEQMMZLNYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-4-5-6-7-8-9-10-11-12-18(3)17(22)15(20)13-16(21)23-14(2)19/h15,20H,4-13H2,1-3H3.
What are the key properties of acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate has a molecular weight of 329.44 g/mol, XLogP of 2.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate is sourced from PubChem (CID 139889645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).