2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid

C32H70O4P2 — CID 158880540

IUPAC2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid
SMILESCC(CC(C)(C)C)CP(=O)(O)C(C)(C)CC(C)(C)C.CCCCC(CC)CP(=O)(O)C(C)(C)CC(C)(C)C
InChIInChI=1S/2C16H35O2P/c1-13(10-14(2,3)4)11-19(17,18)16(8,9)12-15(5,6)7;1-8-10-11-14(9-2)12-19(17,18)16(6,7)13-15(3,4)5/h13H,10-12H2,1-9H3,(H,17,18);14H,8-13H2,1-7H3,(H,17,18)
InChIKeyJCYZTRAQZDHRHD-UHFFFAOYSA-N
MW580.86 g/mol
LogP11.23
Rot. Bonds13

About 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid

2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid (PubChem CID 158880540) has the molecular formula C32H70O4P2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid.

Molecular Properties

Compound Name2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid
PubChem CID158880540
Molecular FormulaC32H70O4P2
Molecular Weight580.86 g/mol
Exact Mass580.47
IUPAC Name2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid
SMILESCC(CC(C)(C)C)CP(=O)(O)C(C)(C)CC(C)(C)C.CCCCC(CC)CP(=O)(O)C(C)(C)CC(C)(C)C
InChIInChI=1S/2C16H35O2P/c1-13(10-14(2,3)4)11-19(17,18)16(8,9)12-15(5,6)7;1-8-10-11-14(9-2)12-19(17,18)16(6,7)13-15(3,4)5/h13H,10-12H2,1-9H3,(H,17,18);14H,8-13H2,1-7H3,(H,17,18)
InChIKeyJCYZTRAQZDHRHD-UHFFFAOYSA-N
XLogP11.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
CID 159606053
8-ethyl-2,2,4-trimethyldodecan-6-ol
CID 19788763
bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium
CID 87080900
2-ethylhexyl(1-iodooctan-2-yl)phosphinic acid
CID 87933013
hexane;2,2,4-trimethyloctane
CID 174278610
(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid
CID 160702967
2-ethylhexyl(2-methylpropoxy)phosphinic acid
CID 14088722
2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377
4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate
CID 57047987
bis(bis(2-ethylhexyl)phosphinate);chromium(2+)
CID 18626793
tris(2-ethylhexyl-dioxido-oxo-λ5-phosphane);molybdenum
CID 18365586

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid?
The IUPAC name of 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid (CID 158880540) is 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid.
What is the SMILES notation for 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid?
The canonical SMILES for 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid is CC(CC(C)(C)C)CP(=O)(O)C(C)(C)CC(C)(C)C.CCCCC(CC)CP(=O)(O)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid?
The InChIKey is JCYZTRAQZDHRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H35O2P/c1-13(10-14(2,3)4)11-19(17,18)16(8,9)12-15(5,6)7;1-8-10-11-14(9-2)12-19(17,18)16(6,7)13-15(3,4)5/h13H,10-12H2,1-9H3,(H,17,18);14H,8-13H2,1-7H3,(H,17,18).
What are the key properties of 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid?
2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid has a molecular weight of 580.86 g/mol, XLogP of 11.23, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl(2,4,4-trimethylpentan-2-yl)phosphinic acid;2,4,4-trimethylpentan-2-yl(2,4,4-trimethylpentyl)phosphinic acid is sourced from PubChem (CID 158880540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).