1-butoxyethyl 2-methylidenebutaneperoxoate

C11H20O4 — CID 87899895

IUPAC1-butoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OCCCC
InChIInChI=1S/C11H20O4/c1-5-7-8-13-10(4)14-15-11(12)9(3)6-2/h10H,3,5-8H2,1-2,4H3
InChIKeyDITUANSNBIODMO-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.59
Rot. Bonds8

About 1-butoxyethyl 2-methylidenebutaneperoxoate

1-butoxyethyl 2-methylidenebutaneperoxoate (PubChem CID 87899895) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-butoxyethyl 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name1-butoxyethyl 2-methylidenebutaneperoxoate
PubChem CID87899895
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-butoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OCCCC
InChIInChI=1S/C11H20O4/c1-5-7-8-13-10(4)14-15-11(12)9(3)6-2/h10H,3,5-8H2,1-2,4H3
InChIKeyDITUANSNBIODMO-UHFFFAOYSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 2-methylidenebutaneperoxoate?
The IUPAC name of 1-butoxyethyl 2-methylidenebutaneperoxoate (CID 87899895) is 1-butoxyethyl 2-methylidenebutaneperoxoate.
What is the SMILES notation for 1-butoxyethyl 2-methylidenebutaneperoxoate?
The canonical SMILES for 1-butoxyethyl 2-methylidenebutaneperoxoate is C=C(CC)C(=O)OOC(C)OCCCC.
What is the InChIKey of 1-butoxyethyl 2-methylidenebutaneperoxoate?
The InChIKey is DITUANSNBIODMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-7-8-13-10(4)14-15-11(12)9(3)6-2/h10H,3,5-8H2,1-2,4H3.
What are the key properties of 1-butoxyethyl 2-methylidenebutaneperoxoate?
1-butoxyethyl 2-methylidenebutaneperoxoate has a molecular weight of 216.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 2-methylidenebutaneperoxoate is sourced from PubChem (CID 87899895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).