5-hydroperoxyhex-5-enoate

C6H9O4- — CID 170925302

IUPAC5-hydroperoxyhex-5-enoate
SMILESC=C(CCCC(=O)[O-])OO
InChIInChI=1S/C6H10O4/c1-5(10-9)3-2-4-6(7)8/h9H,1-4H2,(H,7,8)/p-1
InChIKeyCMBOJKWNOQSWJF-UHFFFAOYSA-M
MW145.13 g/mol
LogP-0.09
Rot. Bonds5

About 5-hydroperoxyhex-5-enoate

5-hydroperoxyhex-5-enoate (PubChem CID 170925302) has the molecular formula C6H9O4- and a molecular weight of 145.13 g/mol. Its IUPAC name is 5-hydroperoxyhex-5-enoate.

Molecular Properties

Compound Name5-hydroperoxyhex-5-enoate
PubChem CID170925302
Molecular FormulaC6H9O4-
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name5-hydroperoxyhex-5-enoate
SMILESC=C(CCCC(=O)[O-])OO
InChIInChI=1S/C6H10O4/c1-5(10-9)3-2-4-6(7)8/h9H,1-4H2,(H,7,8)/p-1
InChIKeyCMBOJKWNOQSWJF-UHFFFAOYSA-M
XLogP-0.09
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

9-hydroperoxydec-9-enoate
CID 170925305
cadmium(2+);pentanedioate
CID 19376914
bis(antimony(3+));tris(pentanedioate)
CID 19376891
disodium;pentanedioate;hydrochloride
CID 175525255
cadmium(2+);hexanedioate
CID 19376883
magnesium hexanedioate
CID 24074
strontium hexanedioate
CID 134687758
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
disodium;undecanedioate
CID 15107599
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251

Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxyhex-5-enoate?
The IUPAC name of 5-hydroperoxyhex-5-enoate (CID 170925302) is 5-hydroperoxyhex-5-enoate.
What is the SMILES notation for 5-hydroperoxyhex-5-enoate?
The canonical SMILES for 5-hydroperoxyhex-5-enoate is C=C(CCCC(=O)[O-])OO.
What is the InChIKey of 5-hydroperoxyhex-5-enoate?
The InChIKey is CMBOJKWNOQSWJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4/c1-5(10-9)3-2-4-6(7)8/h9H,1-4H2,(H,7,8)/p-1.
What are the key properties of 5-hydroperoxyhex-5-enoate?
5-hydroperoxyhex-5-enoate has a molecular weight of 145.13 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxyhex-5-enoate is sourced from PubChem (CID 170925302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).