(3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium

C7H14O4P+ — CID 58445532

IUPAC(3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium
SMILESC=C(C)C(CCO[P+](C)=O)OO
InChIInChI=1S/C7H13O4P/c1-6(2)7(11-8)4-5-10-12(3)9/h7H,1,4-5H2,2-3H3/p+1
InChIKeyQLTZNYDVAWJXRL-UHFFFAOYSA-O
MW193.16 g/mol
LogP2.20
Rot. Bonds6

About (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium

(3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium (PubChem CID 58445532) has the molecular formula C7H14O4P+ and a molecular weight of 193.16 g/mol. Its IUPAC name is (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium.

Molecular Properties

Compound Name(3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium
PubChem CID58445532
Molecular FormulaC7H14O4P+
Molecular Weight193.16 g/mol
Exact Mass193.06
IUPAC Name(3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium
SMILESC=C(C)C(CCO[P+](C)=O)OO
InChIInChI=1S/C7H13O4P/c1-6(2)7(11-8)4-5-10-12(3)9/h7H,1,4-5H2,2-3H3/p+1
InChIKeyQLTZNYDVAWJXRL-UHFFFAOYSA-O
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

3-hydroperoxy-2-methylhex-1-ene
CID 12949710
5-hydroperoxy-6-methylhept-6-en-2-ol
CID 58114812
2,6-dihydroperoxy-7-methyl-3-methylideneoct-7-en-1-ol
CID 102244912
6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-ol
CID 76711660
methyl-[6-[methyl(oxo)phosphaniumyl]oxyhexoxy]-oxophosphanium
CID 23393003
3-methoxy-2-methylhex-1-ene
CID 123417422
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
CID 124704197
(6-acetyloxy-3,7-dimethyloct-7-enyl) acetate
CID 14267230
[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium
CID 87306682
hydroperoxy-methyl-oxophosphanium
CID 18335943
(6E,10E,14E)-18-hydroperoxy-2,6,10,15,23-pentamethyl-19-methylidenetetracosa-2,6,10,14,22-pentaene
CID 52929831

Frequently Asked Questions

What is the IUPAC name of (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium?
The IUPAC name of (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium (CID 58445532) is (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium.
What is the SMILES notation for (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium?
The canonical SMILES for (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium is C=C(C)C(CCO[P+](C)=O)OO.
What is the InChIKey of (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium?
The InChIKey is QLTZNYDVAWJXRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13O4P/c1-6(2)7(11-8)4-5-10-12(3)9/h7H,1,4-5H2,2-3H3/p+1.
What are the key properties of (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium?
(3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium has a molecular weight of 193.16 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroperoxy-4-methylpent-4-enoxy)-methyl-oxophosphanium is sourced from PubChem (CID 58445532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).