hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium

C20H42O4P+ — CID 91547687

IUPAChydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium
SMILESCCC(C)COCC(C)(CC)COCC(C)(C)CC(C)(CC)[P+](=O)O
InChIInChI=1S/C20H41O4P/c1-9-17(4)12-23-15-19(7,10-2)16-24-14-18(5,6)13-20(8,11-3)25(21)22/h17H,9-16H2,1-8H3/p+1
InChIKeyYGFFGPDLKWWBPM-UHFFFAOYSA-O
MW377.53 g/mol
LogP5.80
Rot. Bonds14

About hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium

hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium (PubChem CID 91547687) has the molecular formula C20H42O4P+ and a molecular weight of 377.53 g/mol. Its IUPAC name is hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium.

Molecular Properties

Compound Namehydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium
PubChem CID91547687
Molecular FormulaC20H42O4P+
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Namehydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium
SMILESCCC(C)COCC(C)(CC)COCC(C)(C)CC(C)(CC)[P+](=O)O
InChIInChI=1S/C20H41O4P/c1-9-17(4)12-23-15-19(7,10-2)16-24-14-18(5,6)13-20(8,11-3)25(21)22/h17H,9-16H2,1-8H3/p+1
InChIKeyYGFFGPDLKWWBPM-UHFFFAOYSA-O
XLogP5.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium?
The IUPAC name of hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium (CID 91547687) is hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium.
What is the SMILES notation for hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium?
The canonical SMILES for hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium is CCC(C)COCC(C)(CC)COCC(C)(C)CC(C)(CC)[P+](=O)O.
What is the InChIKey of hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium?
The InChIKey is YGFFGPDLKWWBPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41O4P/c1-9-17(4)12-23-15-19(7,10-2)16-24-14-18(5,6)13-20(8,11-3)25(21)22/h17H,9-16H2,1-8H3/p+1.
What are the key properties of hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium?
hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium has a molecular weight of 377.53 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium is sourced from PubChem (CID 91547687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).