5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid

C12H23NO3 — CID 87188350

IUPAC5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid
SMILESC=C(CCC(OCC)N(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-13(6-2)11(16-7-3)9-8-10(4)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)
InChIKeyAAFATNAIFCRDNG-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.11
Rot. Bonds9

About 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid

5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid (PubChem CID 87188350) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid
PubChem CID87188350
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid
SMILESC=C(CCC(OCC)N(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-13(6-2)11(16-7-3)9-8-10(4)12(14)15/h11H,4-9H2,1-3H3,(H,14,15)
InChIKeyAAFATNAIFCRDNG-UHFFFAOYSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5-difluoro-2-methylidenepentanoic acid
CID 23143942
5-methoxy-2-methylideneheptanoic acid
CID 23448523
5-(1-ethoxyethoxy)-2-methylidenepentanoic acid
CID 54436382
5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid
CID 22662596
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
6-hydroxy-5-methyl-2-methylideneoctanoic acid
CID 57135378
2-methylidenepentanoic acid;hydrate
CID 88770361
3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
5-acetyloxy-5-chloro-2-methylidenepentanoic acid
CID 54225361
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid?
The IUPAC name of 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid (CID 87188350) is 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid.
What is the SMILES notation for 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid?
The canonical SMILES for 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid is C=C(CCC(OCC)N(CC)CC)C(=O)O.
What is the InChIKey of 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid?
The InChIKey is AAFATNAIFCRDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-13(6-2)11(16-7-3)9-8-10(4)12(14)15/h11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid?
5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid is sourced from PubChem (CID 87188350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).