methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate

C10H16O5 — CID 59941638

IUPACmethyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate
SMILESC=CCOC/C=C/C(C)(OO)C(=O)OC
InChIInChI=1S/C10H16O5/c1-4-7-14-8-5-6-10(2,15-12)9(11)13-3/h4-6,12H,1,7-8H2,2-3H3/b6-5+
InChIKeyBLYNNOWTJSRDMN-AATRIKPKSA-N
MW216.23 g/mol
LogP1.17
Rot. Bonds7

About methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate

methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate (PubChem CID 59941638) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate
PubChem CID59941638
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate
SMILESC=CCOC/C=C/C(C)(OO)C(=O)OC
InChIInChI=1S/C10H16O5/c1-4-7-14-8-5-6-10(2,15-12)9(11)13-3/h4-6,12H,1,7-8H2,2-3H3/b6-5+
InChIKeyBLYNNOWTJSRDMN-AATRIKPKSA-N
XLogP1.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(E)-5-prop-2-enoxypent-3-en-2-one
CID 45085584
CID 87625662
CID 87625662
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate
CID 13049576
N-tert-butyl-3-prop-2-enoxypropanamide
CID 59532832
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene
CID 175245535

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate?
The IUPAC name of methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate (CID 59941638) is methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate.
What is the SMILES notation for methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate?
The canonical SMILES for methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate is C=CCOC/C=C/C(C)(OO)C(=O)OC.
What is the InChIKey of methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate?
The InChIKey is BLYNNOWTJSRDMN-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-7-14-8-5-6-10(2,15-12)9(11)13-3/h4-6,12H,1,7-8H2,2-3H3/b6-5+.
What are the key properties of methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate?
methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate has a molecular weight of 216.23 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroperoxy-2-methyl-5-prop-2-enoxypent-3-enoate is sourced from PubChem (CID 59941638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).