5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid

C12H21NO4 — CID 62932848

IUPAC5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESC=COCCCNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H21NO4/c1-4-17-7-5-6-13-10(14)8-12(2,3)9-11(15)16/h4H,1,5-9H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyZPLYCFRBXMTJKB-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.54
Rot. Bonds9

About 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid

5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62932848) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62932848
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESC=COCCCNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H21NO4/c1-4-17-7-5-6-13-10(14)8-12(2,3)9-11(15)16/h4H,1,5-9H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyZPLYCFRBXMTJKB-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-ethenoxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62964547
N-(3-ethenoxypropyl)-2-(methylamino)acetamide
CID 61274455
5-[3-(dimethylamino)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157683
N-(3-methoxypropyl)-3,3-dimethylpentanamide
CID 130272308
N-(3-ethenoxypropyl)-2-(ethylamino)-2-methylpropanamide
CID 62837032
2,2,2-trichloro-N-(3-ethenoxypropyl)acetamide
CID 87995485
(2R)-2-amino-N-(3-ethenoxypropyl)propanamide
CID 78973332
4-(3-methoxypropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65298010
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
3,3-dimethyl-5-oxo-5-(2-sulfamoylethylamino)pentanoic acid
CID 62933176
1-(3-ethenoxypropyl)-3-propan-2-ylurea
CID 59741503
1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867496

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid (CID 62932848) is 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid is C=COCCCNC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZPLYCFRBXMTJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-17-7-5-6-13-10(14)8-12(2,3)9-11(15)16/h4H,1,5-9H2,2-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid?
5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62932848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).