(3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium

C8H14O4P+ — CID 87142301

IUPAC(3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium
SMILESCCC(CC)=C(C)C(=O)O[P+](=O)O
InChIInChI=1S/C8H13O4P/c1-4-7(5-2)6(3)8(9)12-13(10)11/h4-5H2,1-3H3/p+1
InChIKeyNBROKAXTVWUAKI-UHFFFAOYSA-O
MW205.17 g/mol
LogP2.32
Rot. Bonds4

About (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium

(3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium (PubChem CID 87142301) has the molecular formula C8H14O4P+ and a molecular weight of 205.17 g/mol. Its IUPAC name is (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name(3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium
PubChem CID87142301
Molecular FormulaC8H14O4P+
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium
SMILESCCC(CC)=C(C)C(=O)O[P+](=O)O
InChIInChI=1S/C8H13O4P/c1-4-7(5-2)6(3)8(9)12-13(10)11/h4-5H2,1-3H3/p+1
InChIKeyNBROKAXTVWUAKI-UHFFFAOYSA-O
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis[(3-ethyl-2-methylpent-2-enoyl)oxy]-oxophosphanium
CID 22140109
phosphono 3-ethyl-2-methylpent-2-enoate
CID 154158605
acetyloxy-hydroxy-oxophosphanium
CID 57189518
but-1-en-2-yloxy-hydroxy-oxophosphanium
CID 170345188
phenyl 3-ethyl-2-methylpent-2-eneperoxoate
CID 151093532
hydroxy-methoxy-oxophosphanium;propanamide
CID 158251379
diethylamino 3-ethyl-5-hydroxy-2-methylpent-2-enoate
CID 57180067
methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
ethyl acetate;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 158835413
octyl 3-ethyl-2-methylhex-2-enoate
CID 175495245
butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
ethylsulfanyloxy-hydroxy-oxophosphanium
CID 90042478

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium?
The IUPAC name of (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium (CID 87142301) is (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium.
What is the SMILES notation for (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium?
The canonical SMILES for (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium is CCC(CC)=C(C)C(=O)O[P+](=O)O.
What is the InChIKey of (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium?
The InChIKey is NBROKAXTVWUAKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13O4P/c1-4-7(5-2)6(3)8(9)12-13(10)11/h4-5H2,1-3H3/p+1.
What are the key properties of (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium?
(3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium has a molecular weight of 205.17 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 87142301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).