ethyl (E,4R)-4-hydroperoxyhex-2-enoate

C8H14O4 — CID 101260352

IUPACethyl (E,4R)-4-hydroperoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CC)OO
InChIInChI=1S/C8H14O4/c1-3-7(12-10)5-6-8(9)11-4-2/h5-7,10H,3-4H2,1-2H3/b6-5+/t7-/m1/s1
InChIKeyWZTMEUPWPHSOQK-WEWAHIQMSA-N
MW174.20 g/mol
LogP1.37
Rot. Bonds5

About ethyl (E,4R)-4-hydroperoxyhex-2-enoate

ethyl (E,4R)-4-hydroperoxyhex-2-enoate (PubChem CID 101260352) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl (E,4R)-4-hydroperoxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-hydroperoxyhex-2-enoate
PubChem CID101260352
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl (E,4R)-4-hydroperoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CC)OO
InChIInChI=1S/C8H14O4/c1-3-7(12-10)5-6-8(9)11-4-2/h5-7,10H,3-4H2,1-2H3/b6-5+/t7-/m1/s1
InChIKeyWZTMEUPWPHSOQK-WEWAHIQMSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl 4-(trioxidanyl)dec-2-enoate
CID 150095448
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (E)-5-acetyloxy-4-methylhept-2-enoate
CID 14101659

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-hydroperoxyhex-2-enoate?
The IUPAC name of ethyl (E,4R)-4-hydroperoxyhex-2-enoate (CID 101260352) is ethyl (E,4R)-4-hydroperoxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-hydroperoxyhex-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-hydroperoxyhex-2-enoate is CCOC(=O)/C=C/[C@@H](CC)OO.
What is the InChIKey of ethyl (E,4R)-4-hydroperoxyhex-2-enoate?
The InChIKey is WZTMEUPWPHSOQK-WEWAHIQMSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-7(12-10)5-6-8(9)11-4-2/h5-7,10H,3-4H2,1-2H3/b6-5+/t7-/m1/s1.
What are the key properties of ethyl (E,4R)-4-hydroperoxyhex-2-enoate?
ethyl (E,4R)-4-hydroperoxyhex-2-enoate has a molecular weight of 174.20 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-hydroperoxyhex-2-enoate is sourced from PubChem (CID 101260352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).