ethyl (E)-4-hydroperoxydec-2-enoate

C12H22O4 — CID 132520359

IUPACethyl (E)-4-hydroperoxydec-2-enoate
SMILESCCCCCCC(/C=C/C(=O)OCC)OO
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-11(16-14)9-10-12(13)15-4-2/h9-11,14H,3-8H2,1-2H3/b10-9+
InChIKeyLNQJMDJQUAQRGI-MDZDMXLPSA-N
MW230.30 g/mol
LogP2.93
Rot. Bonds9

About ethyl (E)-4-hydroperoxydec-2-enoate

ethyl (E)-4-hydroperoxydec-2-enoate (PubChem CID 132520359) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl (E)-4-hydroperoxydec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-hydroperoxydec-2-enoate
PubChem CID132520359
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl (E)-4-hydroperoxydec-2-enoate
SMILESCCCCCCC(/C=C/C(=O)OCC)OO
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-11(16-14)9-10-12(13)15-4-2/h9-11,14H,3-8H2,1-2H3/b10-9+
InChIKeyLNQJMDJQUAQRGI-MDZDMXLPSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-4-hydroperoxydec-2-enoate?
The IUPAC name of ethyl (E)-4-hydroperoxydec-2-enoate (CID 132520359) is ethyl (E)-4-hydroperoxydec-2-enoate.
What is the SMILES notation for ethyl (E)-4-hydroperoxydec-2-enoate?
The canonical SMILES for ethyl (E)-4-hydroperoxydec-2-enoate is CCCCCCC(/C=C/C(=O)OCC)OO.
What is the InChIKey of ethyl (E)-4-hydroperoxydec-2-enoate?
The InChIKey is LNQJMDJQUAQRGI-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-6-7-8-11(16-14)9-10-12(13)15-4-2/h9-11,14H,3-8H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-4-hydroperoxydec-2-enoate?
ethyl (E)-4-hydroperoxydec-2-enoate has a molecular weight of 230.30 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-hydroperoxydec-2-enoate is sourced from PubChem (CID 132520359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).