3-oxobutanoyl 2-methylpent-2-eneperoxoate

C20H28O10 — CID 135203619

IUPAC3-oxobutanoyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOC(=O)CC(C)=O.CCC=C(C)C(=O)OOC(=O)CC(C)=O
InChIInChI=1S/2C10H14O5/c2*1-4-5-7(2)10(13)15-14-9(12)6-8(3)11/h2*5H,4,6H2,1-3H3
InChIKeyHXRXEMGYVSIKBT-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.65
Rot. Bonds8

About 3-oxobutanoyl 2-methylpent-2-eneperoxoate

3-oxobutanoyl 2-methylpent-2-eneperoxoate (PubChem CID 135203619) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-oxobutanoyl 2-methylpent-2-eneperoxoate.

Molecular Properties

Compound Name3-oxobutanoyl 2-methylpent-2-eneperoxoate
PubChem CID135203619
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name3-oxobutanoyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOC(=O)CC(C)=O.CCC=C(C)C(=O)OOC(=O)CC(C)=O
InChIInChI=1S/2C10H14O5/c2*1-4-5-7(2)10(13)15-14-9(12)6-8(3)11/h2*5H,4,6H2,1-3H3
InChIKeyHXRXEMGYVSIKBT-UHFFFAOYSA-N
XLogP2.65
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate
CID 87957494
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
ethylamino 2-methylpent-2-enoate
CID 123727023
2-ethoxyethyl 2-methylpent-2-eneperoxoate
CID 173004745
ethyl (E)-2-methylpent-2-enoate
CID 6436311
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
(carbamoylamino) 2-methylpent-2-enoate
CID 173054896
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670
chloromethyl 2-methylpent-2-enoate
CID 174869785
hydrazinecarbonyl 2-methylpent-2-enoate
CID 173089378
sulfo 2-methylpent-2-enoate
CID 173010744
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoyl 2-methylpent-2-eneperoxoate?
The IUPAC name of 3-oxobutanoyl 2-methylpent-2-eneperoxoate (CID 135203619) is 3-oxobutanoyl 2-methylpent-2-eneperoxoate.
What is the SMILES notation for 3-oxobutanoyl 2-methylpent-2-eneperoxoate?
The canonical SMILES for 3-oxobutanoyl 2-methylpent-2-eneperoxoate is CCC=C(C)C(=O)OOC(=O)CC(C)=O.CCC=C(C)C(=O)OOC(=O)CC(C)=O.
What is the InChIKey of 3-oxobutanoyl 2-methylpent-2-eneperoxoate?
The InChIKey is HXRXEMGYVSIKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O5/c2*1-4-5-7(2)10(13)15-14-9(12)6-8(3)11/h2*5H,4,6H2,1-3H3.
What are the key properties of 3-oxobutanoyl 2-methylpent-2-eneperoxoate?
3-oxobutanoyl 2-methylpent-2-eneperoxoate has a molecular weight of 428.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoyl 2-methylpent-2-eneperoxoate is sourced from PubChem (CID 135203619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).