ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate

C11H20O5 — CID 10443931

IUPACethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(CC)OC
InChIInChI=1S/C11H20O5/c1-6-10(13-5)16-15-9(4)8(3)11(12)14-7-2/h9-10H,3,6-7H2,1-2,4-5H3
InChIKeyRTJDVQCLSFOIIQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.82
Rot. Bonds8

About ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate

ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate (PubChem CID 10443931) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate
PubChem CID10443931
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Nameethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(CC)OC
InChIInChI=1S/C11H20O5/c1-6-10(13-5)16-15-9(4)8(3)11(12)14-7-2/h9-10H,3,6-7H2,1-2,4-5H3
InChIKeyRTJDVQCLSFOIIQ-UHFFFAOYSA-N
XLogP1.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate (CID 10443931) is ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC(CC)OC.
What is the InChIKey of ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate?
The InChIKey is RTJDVQCLSFOIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-6-10(13-5)16-15-9(4)8(3)11(12)14-7-2/h9-10H,3,6-7H2,1-2,4-5H3.
What are the key properties of ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate?
ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate has a molecular weight of 232.28 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate is sourced from PubChem (CID 10443931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).