4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid

C10H10O6 — CID 170672399

IUPAC4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid
SMILESCC(=O)C#CCOC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C10H10O6/c1-7(11)3-2-6-16-10(15)8(12)4-5-9(13)14/h4-6H2,1H3,(H,13,14)
InChIKeySWVCOSXQPYVDJV-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.44
Rot. Bonds5

About 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid

4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid (PubChem CID 170672399) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid.

Molecular Properties

Compound Name4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid
PubChem CID170672399
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid
SMILESCC(=O)C#CCOC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C10H10O6/c1-7(11)3-2-6-16-10(15)8(12)4-5-9(13)14/h4-6H2,1H3,(H,13,14)
InChIKeySWVCOSXQPYVDJV-UHFFFAOYSA-N
XLogP-0.44
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxopent-2-ynyl 2-oxopropanoate
CID 170672415
acetamide;butanedioic acid
CID 175267619
4,5-dioxo-5-propanoyloxypentanoic acid
CID 87506049
5-(5-hydroxy-2,4,5-trimethylhexoxy)-4,5-dioxopentanoic acid
CID 155009970
bis(butanedioic acid);hydroxylamine
CID 174855273
butanedioic acid;ethaneperoxoic acid
CID 160919533
acetamide;pentanedioic acid
CID 160895913
5-oxohexanoic acid;2-oxopentanedioic acid
CID 158756132
5-acetamido-4-oxohex-5-enoic acid
CID 11715298
6-methyl-4,5-dioxoheptanoic acid
CID 13213549
4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
CID 146231604
butanedioic acid;2-oxopentanedioic acid
CID 87572846

Frequently Asked Questions

What is the IUPAC name of 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid?
The IUPAC name of 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid (CID 170672399) is 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid.
What is the SMILES notation for 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid?
The canonical SMILES for 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid is CC(=O)C#CCOC(=O)C(=O)CCC(=O)O.
What is the InChIKey of 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid?
The InChIKey is SWVCOSXQPYVDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-7(11)3-2-6-16-10(15)8(12)4-5-9(13)14/h4-6H2,1H3,(H,13,14).
What are the key properties of 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid?
4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid has a molecular weight of 226.18 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxo-5-(4-oxopent-2-ynoxy)pentanoic acid is sourced from PubChem (CID 170672399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).