2-(ethoxymethylidene)-3-oxopentanoic acid

C8H12O4 — CID 87879356

IUPAC2-(ethoxymethylidene)-3-oxopentanoic acid
SMILESCCOC=C(C(=O)O)C(=O)CC
InChIInChI=1S/C8H12O4/c1-3-7(9)6(8(10)11)5-12-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyYLKUDPXLXJRPDM-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About 2-(ethoxymethylidene)-3-oxopentanoic acid

2-(ethoxymethylidene)-3-oxopentanoic acid (PubChem CID 87879356) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-3-oxopentanoic acid.

Molecular Properties

Compound Name2-(ethoxymethylidene)-3-oxopentanoic acid
PubChem CID87879356
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(ethoxymethylidene)-3-oxopentanoic acid
SMILESCCOC=C(C(=O)O)C(=O)CC
InChIInChI=1S/C8H12O4/c1-3-7(9)6(8(10)11)5-12-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyYLKUDPXLXJRPDM-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979
2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid
CID 150868880
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
CID 118092145
2-benzoyl-3-ethoxyprop-2-enoic acid
CID 54394152
(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
2-(dimethylaminomethylidene)-3-oxopentanoic acid
CID 57160040
2-(butoxymethylidene)propanedioic acid
CID 149150850
(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
CID 142682528
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)-3-oxopentanoic acid?
The IUPAC name of 2-(ethoxymethylidene)-3-oxopentanoic acid (CID 87879356) is 2-(ethoxymethylidene)-3-oxopentanoic acid.
What is the SMILES notation for 2-(ethoxymethylidene)-3-oxopentanoic acid?
The canonical SMILES for 2-(ethoxymethylidene)-3-oxopentanoic acid is CCOC=C(C(=O)O)C(=O)CC.
What is the InChIKey of 2-(ethoxymethylidene)-3-oxopentanoic acid?
The InChIKey is YLKUDPXLXJRPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-7(9)6(8(10)11)5-12-4-2/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-(ethoxymethylidene)-3-oxopentanoic acid?
2-(ethoxymethylidene)-3-oxopentanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-3-oxopentanoic acid is sourced from PubChem (CID 87879356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).