1-ethenoxypentane-2,4-dione

C7H10O3 — CID 71416882

IUPAC1-ethenoxypentane-2,4-dione
SMILESC=COCC(=O)CC(C)=O
InChIInChI=1S/C7H10O3/c1-3-10-5-7(9)4-6(2)8/h3H,1,4-5H2,2H3
InChIKeyIYNYUBXFILZQTR-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds5

About 1-ethenoxypentane-2,4-dione

1-ethenoxypentane-2,4-dione (PubChem CID 71416882) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 1-ethenoxypentane-2,4-dione.

Molecular Properties

Compound Name1-ethenoxypentane-2,4-dione
PubChem CID71416882
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name1-ethenoxypentane-2,4-dione
SMILESC=COCC(=O)CC(C)=O
InChIInChI=1S/C7H10O3/c1-3-10-5-7(9)4-6(2)8/h3H,1,4-5H2,2H3
InChIKeyIYNYUBXFILZQTR-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-ethenoxyethyl 3-oxobutanoate
CID 23370733
undecane-2,4,6,8,10-pentone
CID 174158301
lithium 2-ethenoxyacetate
CID 172773108
2-cyanoprop-2-enoic acid;1-ethenoxypropan-2-one
CID 87311686
2,3-dioxopent-4-enyl 3-oxobutanoate
CID 54042032
2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140
but-3-en-2-one;ethenoxyethane
CID 18988720
ethenoxymethyl acetate
CID 54090433
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221
ethane;N-(2-oxopropoxy)prop-2-enamide
CID 144683227
Lithium pentane-2,4-dione
CID 86735745
acetic acid;2-ethenoxyethanol
CID 71400985

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxypentane-2,4-dione?
The IUPAC name of 1-ethenoxypentane-2,4-dione (CID 71416882) is 1-ethenoxypentane-2,4-dione.
What is the SMILES notation for 1-ethenoxypentane-2,4-dione?
The canonical SMILES for 1-ethenoxypentane-2,4-dione is C=COCC(=O)CC(C)=O.
What is the InChIKey of 1-ethenoxypentane-2,4-dione?
The InChIKey is IYNYUBXFILZQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-10-5-7(9)4-6(2)8/h3H,1,4-5H2,2H3.
What are the key properties of 1-ethenoxypentane-2,4-dione?
1-ethenoxypentane-2,4-dione has a molecular weight of 142.15 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxypentane-2,4-dione is sourced from PubChem (CID 71416882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).