3-hydroperoxypent-4-enyl dihydrogen phosphate

C5H11O6P — CID 58570165

IUPAC3-hydroperoxypent-4-enyl dihydrogen phosphate
SMILESC=CC(CCOP(=O)(O)O)OO
InChIInChI=1S/C5H11O6P/c1-2-5(11-6)3-4-10-12(7,8)9/h2,5-6H,1,3-4H2,(H2,7,8,9)
InChIKeyHRYZLFSIUXZBHF-UHFFFAOYSA-N
MW198.11 g/mol
LogP0.53
Rot. Bonds6

About 3-hydroperoxypent-4-enyl dihydrogen phosphate

3-hydroperoxypent-4-enyl dihydrogen phosphate (PubChem CID 58570165) has the molecular formula C5H11O6P and a molecular weight of 198.11 g/mol. Its IUPAC name is 3-hydroperoxypent-4-enyl dihydrogen phosphate.

Molecular Properties

Compound Name3-hydroperoxypent-4-enyl dihydrogen phosphate
PubChem CID58570165
Molecular FormulaC5H11O6P
Molecular Weight198.11 g/mol
Exact Mass198.03
IUPAC Name3-hydroperoxypent-4-enyl dihydrogen phosphate
SMILESC=CC(CCOP(=O)(O)O)OO
InChIInChI=1S/C5H11O6P/c1-2-5(11-6)3-4-10-12(7,8)9/h2,5-6H,1,3-4H2,(H2,7,8,9)
InChIKeyHRYZLFSIUXZBHF-UHFFFAOYSA-N
XLogP0.53
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-4,6-bis(ethenyl)-2-prop-2-enoxy-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 11379209
(4R,6R)-4,6-bis(ethenyl)-2-prop-2-enoxy-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 102181552
(6R)-4,6-bis(ethenyl)-2-prop-2-enoxy-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 134964515
But-3-en-2-yl dihydrogen phosphate
CID 20078797
Bis(hexa-1,5-dien-3-yl) hydrogen phosphate
CID 87233492
Hexa-1,5-dien-3-yl dihydrogen phosphate
CID 87318622
Pent-4-enyl dihydrogen phosphate
CID 88443758
Pent-1-en-3-yl phosphono hydrogen phosphate
CID 122601825
Penta-1,4-dien-3-yl dihydrogen phosphate
CID 140231622
Hex-1-en-3-yl dihydrogen phosphate
CID 141515832
But-3-en-2-yl dimethoxy phosphate
CID 164170507
2-Chloro-4-ethenyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 172548156

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxypent-4-enyl dihydrogen phosphate?
The IUPAC name of 3-hydroperoxypent-4-enyl dihydrogen phosphate (CID 58570165) is 3-hydroperoxypent-4-enyl dihydrogen phosphate.
What is the SMILES notation for 3-hydroperoxypent-4-enyl dihydrogen phosphate?
The canonical SMILES for 3-hydroperoxypent-4-enyl dihydrogen phosphate is C=CC(CCOP(=O)(O)O)OO.
What is the InChIKey of 3-hydroperoxypent-4-enyl dihydrogen phosphate?
The InChIKey is HRYZLFSIUXZBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O6P/c1-2-5(11-6)3-4-10-12(7,8)9/h2,5-6H,1,3-4H2,(H2,7,8,9).
What are the key properties of 3-hydroperoxypent-4-enyl dihydrogen phosphate?
3-hydroperoxypent-4-enyl dihydrogen phosphate has a molecular weight of 198.11 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxypent-4-enyl dihydrogen phosphate is sourced from PubChem (CID 58570165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).