1-ethenoxyethyl 2-methylidenebutaneperoxoate

C9H14O4 — CID 118386809

IUPAC1-ethenoxyethyl 2-methylidenebutaneperoxoate
SMILESC=COC(C)OOC(=O)C(=C)CC
InChIInChI=1S/C9H14O4/c1-5-7(3)9(10)13-12-8(4)11-6-2/h6,8H,2-3,5H2,1,4H3
InChIKeyXFROCCRBSADBPP-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.93
Rot. Bonds6

About 1-ethenoxyethyl 2-methylidenebutaneperoxoate

1-ethenoxyethyl 2-methylidenebutaneperoxoate (PubChem CID 118386809) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-ethenoxyethyl 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name1-ethenoxyethyl 2-methylidenebutaneperoxoate
PubChem CID118386809
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-ethenoxyethyl 2-methylidenebutaneperoxoate
SMILESC=COC(C)OOC(=O)C(=C)CC
InChIInChI=1S/C9H14O4/c1-5-7(3)9(10)13-12-8(4)11-6-2/h6,8H,2-3,5H2,1,4H3
InChIKeyXFROCCRBSADBPP-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 1-ethenoxyethyl 2-methylidenebutaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxyethyl 2-methylidenebutaneperoxoate?
The IUPAC name of 1-ethenoxyethyl 2-methylidenebutaneperoxoate (CID 118386809) is 1-ethenoxyethyl 2-methylidenebutaneperoxoate.
What is the SMILES notation for 1-ethenoxyethyl 2-methylidenebutaneperoxoate?
The canonical SMILES for 1-ethenoxyethyl 2-methylidenebutaneperoxoate is C=COC(C)OOC(=O)C(=C)CC.
What is the InChIKey of 1-ethenoxyethyl 2-methylidenebutaneperoxoate?
The InChIKey is XFROCCRBSADBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-7(3)9(10)13-12-8(4)11-6-2/h6,8H,2-3,5H2,1,4H3.
What are the key properties of 1-ethenoxyethyl 2-methylidenebutaneperoxoate?
1-ethenoxyethyl 2-methylidenebutaneperoxoate has a molecular weight of 186.21 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxyethyl 2-methylidenebutaneperoxoate is sourced from PubChem (CID 118386809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).