5,5,5-tributoxy-2,4-dioxopentanoic acid

C17H30O7 — CID 141086850

IUPAC5,5,5-tributoxy-2,4-dioxopentanoic acid
SMILESCCCCOC(OCCCC)(OCCCC)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C17H30O7/c1-4-7-10-22-17(23-11-8-5-2,24-12-9-6-3)15(19)13-14(18)16(20)21/h4-13H2,1-3H3,(H,20,21)
InChIKeyBIVRAUMYEDTAPQ-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.70
Rot. Bonds16

About 5,5,5-tributoxy-2,4-dioxopentanoic acid

5,5,5-tributoxy-2,4-dioxopentanoic acid (PubChem CID 141086850) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is 5,5,5-tributoxy-2,4-dioxopentanoic acid.

Molecular Properties

Compound Name5,5,5-tributoxy-2,4-dioxopentanoic acid
PubChem CID141086850
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name5,5,5-tributoxy-2,4-dioxopentanoic acid
SMILESCCCCOC(OCCCC)(OCCCC)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C17H30O7/c1-4-7-10-22-17(23-11-8-5-2,24-12-9-6-3)15(19)13-14(18)16(20)21/h4-13H2,1-3H3,(H,20,21)
InChIKeyBIVRAUMYEDTAPQ-UHFFFAOYSA-N
XLogP2.70
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 87196642
CID 87196642
3-butoxy-3-ethyl-2-methylidenepentanoic acid
CID 87115747
2-butoxy-2-propylpentanoic acid
CID 114989192
2,4-dioxodecanoic acid
CID 21475711
gallium tris(5,5-dibutoxy-3-oxohexanoate)
CID 172997734
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
3-butoxy-N,3-dimethylbutanamide
CID 171565202
copper;2-oxohexanoic acid
CID 88811226
butyl hydrogen carbonate
CID 157271096
acetic acid;1-butoxybutane
CID 22256220
2-hexoxy-2-methylpropanoic acid
CID 114989010
2,2-didecoxypropanoic acid
CID 101272673

Frequently Asked Questions

What is the IUPAC name of 5,5,5-tributoxy-2,4-dioxopentanoic acid?
The IUPAC name of 5,5,5-tributoxy-2,4-dioxopentanoic acid (CID 141086850) is 5,5,5-tributoxy-2,4-dioxopentanoic acid.
What is the SMILES notation for 5,5,5-tributoxy-2,4-dioxopentanoic acid?
The canonical SMILES for 5,5,5-tributoxy-2,4-dioxopentanoic acid is CCCCOC(OCCCC)(OCCCC)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 5,5,5-tributoxy-2,4-dioxopentanoic acid?
The InChIKey is BIVRAUMYEDTAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O7/c1-4-7-10-22-17(23-11-8-5-2,24-12-9-6-3)15(19)13-14(18)16(20)21/h4-13H2,1-3H3,(H,20,21).
What are the key properties of 5,5,5-tributoxy-2,4-dioxopentanoic acid?
5,5,5-tributoxy-2,4-dioxopentanoic acid has a molecular weight of 346.42 g/mol, XLogP of 2.70, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-tributoxy-2,4-dioxopentanoic acid is sourced from PubChem (CID 141086850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).