2-(dimethylaminomethylidene)-3-oxopentanoic acid

C8H13NO3 — CID 57160040

IUPAC2-(dimethylaminomethylidene)-3-oxopentanoic acid
SMILESCCC(=O)C(=CN(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-7(10)6(8(11)12)5-9(2)3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyDJCAPZKNFBKUGN-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.50
Rot. Bonds4

About 2-(dimethylaminomethylidene)-3-oxopentanoic acid

2-(dimethylaminomethylidene)-3-oxopentanoic acid (PubChem CID 57160040) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-3-oxopentanoic acid.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-3-oxopentanoic acid
PubChem CID57160040
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(dimethylaminomethylidene)-3-oxopentanoic acid
SMILESCCC(=O)C(=CN(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-7(10)6(8(11)12)5-9(2)3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyDJCAPZKNFBKUGN-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809
(E)-1-(dimethylamino)-2-methylpent-1-en-3-one
CID 12867317
2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid
CID 66877152
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
1-(dimethylamino)-2-methylhex-1-en-3-one
CID 71321617
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207
2-oxobutanoic acid;hydrate
CID 87187128
formic acid;2-oxobutanoic acid
CID 121364705
acetaldehyde;2-oxobutanoic acid
CID 157461370
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide
CID 148520814
sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate
CID 73212107

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-3-oxopentanoic acid?
The IUPAC name of 2-(dimethylaminomethylidene)-3-oxopentanoic acid (CID 57160040) is 2-(dimethylaminomethylidene)-3-oxopentanoic acid.
What is the SMILES notation for 2-(dimethylaminomethylidene)-3-oxopentanoic acid?
The canonical SMILES for 2-(dimethylaminomethylidene)-3-oxopentanoic acid is CCC(=O)C(=CN(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylaminomethylidene)-3-oxopentanoic acid?
The InChIKey is DJCAPZKNFBKUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(10)6(8(11)12)5-9(2)3/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-(dimethylaminomethylidene)-3-oxopentanoic acid?
2-(dimethylaminomethylidene)-3-oxopentanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-3-oxopentanoic acid is sourced from PubChem (CID 57160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).