formyl 2-formyl-4-oxopentanoate

C7H8O5 — CID 87602420

IUPACformyl 2-formyl-4-oxopentanoate
SMILESCC(=O)CC(C=O)C(=O)OC=O
InChIInChI=1S/C7H8O5/c1-5(10)2-6(3-8)7(11)12-4-9/h3-4,6H,2H2,1H3
InChIKeyMIXISEPFSNICEG-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.52
Rot. Bonds5

About formyl 2-formyl-4-oxopentanoate

formyl 2-formyl-4-oxopentanoate (PubChem CID 87602420) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is formyl 2-formyl-4-oxopentanoate.

Molecular Properties

Compound Nameformyl 2-formyl-4-oxopentanoate
PubChem CID87602420
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Nameformyl 2-formyl-4-oxopentanoate
SMILESCC(=O)CC(C=O)C(=O)OC=O
InChIInChI=1S/C7H8O5/c1-5(10)2-6(3-8)7(11)12-4-9/h3-4,6H,2H2,1H3
InChIKeyMIXISEPFSNICEG-UHFFFAOYSA-N
XLogP-0.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4-oxopentanal
CID 87449777
4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
CID 91141080
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962
sodium;diformyl 2-methoxybutanedioate;hydride
CID 174360377
formyl acetate;trihydrate
CID 174475141
azane;formyl acetate
CID 87373456
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269
formyl 2-ethyltridecanoate
CID 174857342
2-formylbutanoic acid
CID 13470445
formyl (2S)-2,6-diaminohexanoate
CID 57195999
ethyl 2-formylheptanoate
CID 13330717
2-(2-oxopropyl)heptanal
CID 10442122

Frequently Asked Questions

What is the IUPAC name of formyl 2-formyl-4-oxopentanoate?
The IUPAC name of formyl 2-formyl-4-oxopentanoate (CID 87602420) is formyl 2-formyl-4-oxopentanoate.
What is the SMILES notation for formyl 2-formyl-4-oxopentanoate?
The canonical SMILES for formyl 2-formyl-4-oxopentanoate is CC(=O)CC(C=O)C(=O)OC=O.
What is the InChIKey of formyl 2-formyl-4-oxopentanoate?
The InChIKey is MIXISEPFSNICEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-5(10)2-6(3-8)7(11)12-4-9/h3-4,6H,2H2,1H3.
What are the key properties of formyl 2-formyl-4-oxopentanoate?
formyl 2-formyl-4-oxopentanoate has a molecular weight of 172.14 g/mol, XLogP of -0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-formyl-4-oxopentanoate is sourced from PubChem (CID 87602420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).