2-oxo-2-(4-oxobutoxy)acetic acid

C6H8O5 — CID 87706313

IUPAC2-oxo-2-(4-oxobutoxy)acetic acid
SMILESO=CCCCOC(=O)C(=O)O
InChIInChI=1S/C6H8O5/c7-3-1-2-4-11-6(10)5(8)9/h3H,1-2,4H2,(H,8,9)
InChIKeyMTMWGRRFTWXERK-UHFFFAOYSA-N
MW160.12 g/mol
LogP-0.41
Rot. Bonds4

About 2-oxo-2-(4-oxobutoxy)acetic acid

2-oxo-2-(4-oxobutoxy)acetic acid (PubChem CID 87706313) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2-oxo-2-(4-oxobutoxy)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(4-oxobutoxy)acetic acid
PubChem CID87706313
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2-oxo-2-(4-oxobutoxy)acetic acid
SMILESO=CCCCOC(=O)C(=O)O
InChIInChI=1S/C6H8O5/c7-3-1-2-4-11-6(10)5(8)9/h3H,1-2,4H2,(H,8,9)
InChIKeyMTMWGRRFTWXERK-UHFFFAOYSA-N
XLogP-0.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)
CID 87706312
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
5-oxopentyl benzoate
CID 569875
2-hydroxyethyl 2-methylprop-2-enoate;pentanedial
CID 56841985
4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
CID 58884340
5-oxopentyl butanoate
CID 54119042
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
CID 56997764
ethyl carbonochloridate;pentanedial
CID 22320045
4-oxobutoxyboranuide
CID 165066877
bis(6-oxohexanoyl) hexanedioate
CID 166709220
5-oxopentyl pentanoate
CID 172587572
hydrazine;pentanedial
CID 19882033

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-oxobutoxy)acetic acid?
The IUPAC name of 2-oxo-2-(4-oxobutoxy)acetic acid (CID 87706313) is 2-oxo-2-(4-oxobutoxy)acetic acid.
What is the SMILES notation for 2-oxo-2-(4-oxobutoxy)acetic acid?
The canonical SMILES for 2-oxo-2-(4-oxobutoxy)acetic acid is O=CCCCOC(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-(4-oxobutoxy)acetic acid?
The InChIKey is MTMWGRRFTWXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c7-3-1-2-4-11-6(10)5(8)9/h3H,1-2,4H2,(H,8,9).
What are the key properties of 2-oxo-2-(4-oxobutoxy)acetic acid?
2-oxo-2-(4-oxobutoxy)acetic acid has a molecular weight of 160.12 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-oxobutoxy)acetic acid is sourced from PubChem (CID 87706313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).