[2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate

C17H26O6 — CID 20815871

IUPAC[2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CCCC(COOCC=C)(COC(=O)C=C)CC(C=C)OO
InChIInChI=1S/C17H26O6/c1-5-9-10-17(12-15(7-3)23-19,13-20-16(18)8-4)14-22-21-11-6-2/h5-8,15,19H,1-4,9-14H2
InChIKeyLHFUAJMLLWYDDN-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.24
Rot. Bonds15

About [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate

[2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate (PubChem CID 20815871) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate
PubChem CID20815871
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CCCC(COOCC=C)(COC(=O)C=C)CC(C=C)OO
InChIInChI=1S/C17H26O6/c1-5-9-10-17(12-15(7-3)23-19,13-20-16(18)8-4)14-22-21-11-6-2/h5-8,15,19H,1-4,9-14H2
InChIKeyLHFUAJMLLWYDDN-UHFFFAOYSA-N
XLogP3.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate?
The IUPAC name of [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate (CID 20815871) is [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate?
The canonical SMILES for [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate is C=CCCC(COOCC=C)(COC(=O)C=C)CC(C=C)OO.
What is the InChIKey of [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate?
The InChIKey is LHFUAJMLLWYDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-5-9-10-17(12-15(7-3)23-19,13-20-16(18)8-4)14-22-21-11-6-2/h5-8,15,19H,1-4,9-14H2.
What are the key properties of [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate?
[2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 3.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-but-3-enyl-4-hydroperoxy-2-(prop-2-enylperoxymethyl)hex-5-enyl] prop-2-enoate is sourced from PubChem (CID 20815871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).