bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium

C29H64O2P2 — CID 87080900

IUPACbis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium
SMILESCC(CC(C)(C)C)CP(=O)([O-])CC(C)CC(C)(C)C.CCCC[P+](C)(CCCC)CCCC
InChIInChI=1S/C16H35O2P.C13H30P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h13-14H,9-12H2,1-8H3,(H,17,18);5-13H2,1-4H3/q;+1/p-1
InChIKeyIYHOZJJTTGBJTD-UHFFFAOYSA-M
MW506.78 g/mol
LogP9.80
Rot. Bonds15

About bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium

bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium (PubChem CID 87080900) has the molecular formula C29H64O2P2 and a molecular weight of 506.78 g/mol. Its IUPAC name is bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium.

Molecular Properties

Compound Namebis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium
PubChem CID87080900
Molecular FormulaC29H64O2P2
Molecular Weight506.78 g/mol
Exact Mass506.44
IUPAC Namebis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium
SMILESCC(CC(C)(C)C)CP(=O)([O-])CC(C)CC(C)(C)C.CCCC[P+](C)(CCCC)CCCC
InChIInChI=1S/C16H35O2P.C13H30P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h13-14H,9-12H2,1-8H3,(H,17,18);5-13H2,1-4H3/q;+1/p-1
InChIKeyIYHOZJJTTGBJTD-UHFFFAOYSA-M
XLogP9.80
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 59.80
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

bis[(2S)-2,4,4-trimethylpentyl]phosphinate
CID 86306261
hexane;2,2,4-trimethyloctane
CID 174278610
phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
tributyl(methyl)phosphanium
CID 2760115
2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid
CID 158880540
methoxy(trifluoromethyl)phosphinate;tributyl(methyl)phosphanium
CID 87669230
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
tributyl(methyl)phosphanium iodide
CID 2760114
ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium
CID 90317907
bis(bis(2-ethylhexyl)phosphinate);chromium(2+)
CID 18626793
4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
CID 159606053

Frequently Asked Questions

What is the IUPAC name of bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium?
The IUPAC name of bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium (CID 87080900) is bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium.
What is the SMILES notation for bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium?
The canonical SMILES for bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium is CC(CC(C)(C)C)CP(=O)([O-])CC(C)CC(C)(C)C.CCCC[P+](C)(CCCC)CCCC.
What is the InChIKey of bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium?
The InChIKey is IYHOZJJTTGBJTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O2P.C13H30P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h13-14H,9-12H2,1-8H3,(H,17,18);5-13H2,1-4H3/q;+1/p-1.
What are the key properties of bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium?
bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium has a molecular weight of 506.78 g/mol, XLogP of 9.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium is sourced from PubChem (CID 87080900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).