4-(2-formyloxyethylperoxy)hex-5-enoic acid

C9H14O6 — CID 164750025

IUPAC4-(2-formyloxyethylperoxy)hex-5-enoic acid
SMILESC=CC(CCC(=O)O)OOCCOC=O
InChIInChI=1S/C9H14O6/c1-2-8(3-4-9(11)12)15-14-6-5-13-7-10/h2,7-8H,1,3-6H2,(H,11,12)
InChIKeyDMDOVCKKPSGERY-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.53
Rot. Bonds10

About 4-(2-formyloxyethylperoxy)hex-5-enoic acid

4-(2-formyloxyethylperoxy)hex-5-enoic acid (PubChem CID 164750025) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-(2-formyloxyethylperoxy)hex-5-enoic acid.

Molecular Properties

Compound Name4-(2-formyloxyethylperoxy)hex-5-enoic acid
PubChem CID164750025
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name4-(2-formyloxyethylperoxy)hex-5-enoic acid
SMILESC=CC(CCC(=O)O)OOCCOC=O
InChIInChI=1S/C9H14O6/c1-2-8(3-4-9(11)12)15-14-6-5-13-7-10/h2,7-8H,1,3-6H2,(H,11,12)
InChIKeyDMDOVCKKPSGERY-UHFFFAOYSA-N
XLogP0.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid
CID 87995383
8-formyloxyoctanoic acid
CID 123773402
6-formyloxyhexanoic acid
CID 15269375
2-(2-formyloxyethyl)but-3-enoic acid
CID 174779004
12-ethenyl-17-formyloxyheptadec-8-enoic acid
CID 76749919
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-(2-formyloxyethoxy)ethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155128331
(4-amino-4-oxobutyl) formate
CID 22928633
3-oxopent-4-enyl formate
CID 21299965
4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid
CID 59035262
6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid
CID 173212644
5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid
CID 59663978
3-methylpent-4-enyl formate
CID 54050128

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyloxyethylperoxy)hex-5-enoic acid?
The IUPAC name of 4-(2-formyloxyethylperoxy)hex-5-enoic acid (CID 164750025) is 4-(2-formyloxyethylperoxy)hex-5-enoic acid.
What is the SMILES notation for 4-(2-formyloxyethylperoxy)hex-5-enoic acid?
The canonical SMILES for 4-(2-formyloxyethylperoxy)hex-5-enoic acid is C=CC(CCC(=O)O)OOCCOC=O.
What is the InChIKey of 4-(2-formyloxyethylperoxy)hex-5-enoic acid?
The InChIKey is DMDOVCKKPSGERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-2-8(3-4-9(11)12)15-14-6-5-13-7-10/h2,7-8H,1,3-6H2,(H,11,12).
What are the key properties of 4-(2-formyloxyethylperoxy)hex-5-enoic acid?
4-(2-formyloxyethylperoxy)hex-5-enoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyloxyethylperoxy)hex-5-enoic acid is sourced from PubChem (CID 164750025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).