[4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate

C14H20O7 — CID 20615560

IUPAC[4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)CC(C=C)OO
InChIInChI=1S/C14H20O7/c1-4-11(21-18)7-14(8-15,9-19-12(16)5-2)10-20-13(17)6-3/h4-6,11,15,18H,1-3,7-10H2
InChIKeyBMNBVQKCEUSMDK-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.86
Rot. Bonds11

About [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate

[4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate (PubChem CID 20615560) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
PubChem CID20615560
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)CC(C=C)OO
InChIInChI=1S/C14H20O7/c1-4-11(21-18)7-14(8-15,9-19-12(16)5-2)10-20-13(17)6-3/h4-6,11,15,18H,1-3,7-10H2
InChIKeyBMNBVQKCEUSMDK-UHFFFAOYSA-N
XLogP0.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The IUPAC name of [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate (CID 20615560) is [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The canonical SMILES for [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate is C=CC(=O)OCC(CO)(COC(=O)C=C)CC(C=C)OO.
What is the InChIKey of [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The InChIKey is BMNBVQKCEUSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-4-11(21-18)7-14(8-15,9-19-12(16)5-2)10-20-13(17)6-3/h4-6,11,15,18H,1-3,7-10H2.
What are the key properties of [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
[4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 0.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate is sourced from PubChem (CID 20615560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).