butanoyl (E)-2-methylpent-3-eneperoxoate

C10H16O4 — CID 140796411

IUPACbutanoyl (E)-2-methylpent-3-eneperoxoate
SMILESC/C=C/C(C)C(=O)OOC(=O)CCC
InChIInChI=1S/C10H16O4/c1-4-6-8(3)10(12)14-13-9(11)7-5-2/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyDMPLWYRFKBODFK-GQCTYLIASA-N
MW200.23 g/mol
LogP2.00
Rot. Bonds4

About butanoyl (E)-2-methylpent-3-eneperoxoate

butanoyl (E)-2-methylpent-3-eneperoxoate (PubChem CID 140796411) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is butanoyl (E)-2-methylpent-3-eneperoxoate.

Molecular Properties

Compound Namebutanoyl (E)-2-methylpent-3-eneperoxoate
PubChem CID140796411
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namebutanoyl (E)-2-methylpent-3-eneperoxoate
SMILESC/C=C/C(C)C(=O)OOC(=O)CCC
InChIInChI=1S/C10H16O4/c1-4-6-8(3)10(12)14-13-9(11)7-5-2/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyDMPLWYRFKBODFK-GQCTYLIASA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylpent-3-enoate
CID 53428586
2-aminopropanoyl butaneperoxoate
CID 139674413
2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate
CID 91139961
3-methylbutyl butaneperoxoate
CID 54566629
carbonochloridoyl butaneperoxoate
CID 126720955
butanoyl octaneperoxoate
CID 155389347
[2-(2-methylpropanoylamino)acetyl] butaneperoxoate
CID 126720929
2-methylbutanoyl hexaneperoxoate
CID 155737850
CID 157105034
CID 157105034
[(3E,6E)-2,5-dimethylocta-3,6-dienyl] propanoate
CID 101283017
(E)-3-methyl-2-oxohex-4-enamide
CID 147197281
2-aminopropyl butanoate
CID 87536199

Frequently Asked Questions

What is the IUPAC name of butanoyl (E)-2-methylpent-3-eneperoxoate?
The IUPAC name of butanoyl (E)-2-methylpent-3-eneperoxoate (CID 140796411) is butanoyl (E)-2-methylpent-3-eneperoxoate.
What is the SMILES notation for butanoyl (E)-2-methylpent-3-eneperoxoate?
The canonical SMILES for butanoyl (E)-2-methylpent-3-eneperoxoate is C/C=C/C(C)C(=O)OOC(=O)CCC.
What is the InChIKey of butanoyl (E)-2-methylpent-3-eneperoxoate?
The InChIKey is DMPLWYRFKBODFK-GQCTYLIASA-N. The full InChI is InChI=1S/C10H16O4/c1-4-6-8(3)10(12)14-13-9(11)7-5-2/h4,6,8H,5,7H2,1-3H3/b6-4+.
What are the key properties of butanoyl (E)-2-methylpent-3-eneperoxoate?
butanoyl (E)-2-methylpent-3-eneperoxoate has a molecular weight of 200.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl (E)-2-methylpent-3-eneperoxoate is sourced from PubChem (CID 140796411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).