2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium

C13H24O5P+ — CID 88951585

IUPAC2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium
SMILESCC(C)=CC(C)(C(=O)OCCO[P+](=O)O)C(C)(C)C
InChIInChI=1S/C13H23O5P/c1-10(2)9-13(6,12(3,4)5)11(14)17-7-8-18-19(15)16/h9H,7-8H2,1-6H3/p+1
InChIKeyAHBASOFITWMNOY-UHFFFAOYSA-O
MW291.30 g/mol
LogP3.21
Rot. Bonds6

About 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium

2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium (PubChem CID 88951585) has the molecular formula C13H24O5P+ and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium
PubChem CID88951585
Molecular FormulaC13H24O5P+
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium
SMILESCC(C)=CC(C)(C(=O)OCCO[P+](=O)O)C(C)(C)C
InChIInChI=1S/C13H23O5P/c1-10(2)9-13(6,12(3,4)5)11(14)17-7-8-18-19(15)16/h9H,7-8H2,1-6H3/p+1
InChIKeyAHBASOFITWMNOY-UHFFFAOYSA-O
XLogP3.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium?
The IUPAC name of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium (CID 88951585) is 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium?
The canonical SMILES for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium is CC(C)=CC(C)(C(=O)OCCO[P+](=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium?
The InChIKey is AHBASOFITWMNOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23O5P/c1-10(2)9-13(6,12(3,4)5)11(14)17-7-8-18-19(15)16/h9H,7-8H2,1-6H3/p+1.
What are the key properties of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium?
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium has a molecular weight of 291.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 88951585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).