ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate

C13H24O5 — CID 10467791

IUPACethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(OC)C(C)(C)C
InChIInChI=1S/C13H24O5/c1-8-16-11(14)9(2)10(3)17-18-12(15-7)13(4,5)6/h10,12H,2,8H2,1,3-7H3
InChIKeyGZSREICKDIKSKZ-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.46
Rot. Bonds7

About ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate

ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate (PubChem CID 10467791) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate
PubChem CID10467791
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(OC)C(C)(C)C
InChIInChI=1S/C13H24O5/c1-8-16-11(14)9(2)10(3)17-18-12(15-7)13(4,5)6/h10,12H,2,8H2,1,3-7H3
InChIKeyGZSREICKDIKSKZ-UHFFFAOYSA-N
XLogP2.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.46
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-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate (CID 10467791) is ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC(OC)C(C)(C)C.
What is the InChIKey of ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate?
The InChIKey is GZSREICKDIKSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-8-16-11(14)9(2)10(3)17-18-12(15-7)13(4,5)6/h10,12H,2,8H2,1,3-7H3.
What are the key properties of ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate?
ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate has a molecular weight of 260.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate is sourced from PubChem (CID 10467791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).