acetyl 3-acetyl-2-methylhex-2-eneperoxoate

C11H16O5 — CID 173070680

IUPACacetyl 3-acetyl-2-methylhex-2-eneperoxoate
SMILESCCCC(C(C)=O)=C(C)C(=O)OOC(C)=O
InChIInChI=1S/C11H16O5/c1-5-6-10(8(3)12)7(2)11(14)16-15-9(4)13/h5-6H2,1-4H3
InChIKeyWTJQOAHKQSBDEC-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.71
Rot. Bonds4

About acetyl 3-acetyl-2-methylhex-2-eneperoxoate

acetyl 3-acetyl-2-methylhex-2-eneperoxoate (PubChem CID 173070680) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is acetyl 3-acetyl-2-methylhex-2-eneperoxoate.

Molecular Properties

Compound Nameacetyl 3-acetyl-2-methylhex-2-eneperoxoate
PubChem CID173070680
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameacetyl 3-acetyl-2-methylhex-2-eneperoxoate
SMILESCCCC(C(C)=O)=C(C)C(=O)OOC(C)=O
InChIInChI=1S/C11H16O5/c1-5-6-10(8(3)12)7(2)11(14)16-15-9(4)13/h5-6H2,1-4H3
InChIKeyWTJQOAHKQSBDEC-UHFFFAOYSA-N
XLogP1.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(1-acetylperoxy-2-methyl-1-oxopent-2-en-3-yl) acetate
CID 173202469
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;ethane
CID 91004145
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
acetyl butaneperoxoate;aziridin-2-one
CID 126720861
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
butane-2,3-dione;pentan-2-one
CID 160941626
4,5-dipropyloct-4-ene-3,6-dione
CID 142732258

Frequently Asked Questions

What is the IUPAC name of acetyl 3-acetyl-2-methylhex-2-eneperoxoate?
The IUPAC name of acetyl 3-acetyl-2-methylhex-2-eneperoxoate (CID 173070680) is acetyl 3-acetyl-2-methylhex-2-eneperoxoate.
What is the SMILES notation for acetyl 3-acetyl-2-methylhex-2-eneperoxoate?
The canonical SMILES for acetyl 3-acetyl-2-methylhex-2-eneperoxoate is CCCC(C(C)=O)=C(C)C(=O)OOC(C)=O.
What is the InChIKey of acetyl 3-acetyl-2-methylhex-2-eneperoxoate?
The InChIKey is WTJQOAHKQSBDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-6-10(8(3)12)7(2)11(14)16-15-9(4)13/h5-6H2,1-4H3.
What are the key properties of acetyl 3-acetyl-2-methylhex-2-eneperoxoate?
acetyl 3-acetyl-2-methylhex-2-eneperoxoate has a molecular weight of 228.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-acetyl-2-methylhex-2-eneperoxoate is sourced from PubChem (CID 173070680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).