3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium

C16H34O2P+ — CID 91499752

IUPAC3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCCCCC(C)(CC)O[P+](=O)CC(C)CC(C)(C)C
InChIInChI=1S/C16H34O2P/c1-8-10-11-16(7,9-2)18-19(17)13-14(3)12-15(4,5)6/h14H,8-13H2,1-7H3/q+1
InChIKeySYNJFXYLTFIXLF-UHFFFAOYSA-N
MW289.42 g/mol
LogP6.18
Rot. Bonds9

About 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium

3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium (PubChem CID 91499752) has the molecular formula C16H34O2P+ and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium.

Molecular Properties

Compound Name3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium
PubChem CID91499752
Molecular FormulaC16H34O2P+
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Name3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCCCCC(C)(CC)O[P+](=O)CC(C)CC(C)(C)C
InChIInChI=1S/C16H34O2P/c1-8-10-11-16(7,9-2)18-19(17)13-14(3)12-15(4,5)6/h14H,8-13H2,1-7H3/q+1
InChIKeySYNJFXYLTFIXLF-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylheptan-3-yl(2,4,4-trimethylpentyl)phosphane
CID 87632108
2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
hexane;2,2,4-trimethyloctane
CID 174278610
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
CID 160854637
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
2,4-dimethyloctan-4-yl acetate
CID 13307726
2,2,4-trimethyl-6-phosphoroso-6-(2,4,4-trimethylpentyl)tridecane
CID 19774877
4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
CID 159606053

Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium?
The IUPAC name of 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium (CID 91499752) is 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium.
What is the SMILES notation for 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium?
The canonical SMILES for 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium is CCCCC(C)(CC)O[P+](=O)CC(C)CC(C)(C)C.
What is the InChIKey of 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium?
The InChIKey is SYNJFXYLTFIXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2P/c1-8-10-11-16(7,9-2)18-19(17)13-14(3)12-15(4,5)6/h14H,8-13H2,1-7H3/q+1.
What are the key properties of 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium?
3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium has a molecular weight of 289.42 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptan-3-yloxy-oxo-(2,4,4-trimethylpentyl)phosphanium is sourced from PubChem (CID 91499752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).