2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid

C32H53O3P — CID 143754679

IUPAC2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
SMILESCC(C)(C)CC(c1ccc(P(=O)(O)O)cc1)C(C)(C)C.CC(C)(C)CC(c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H27O3P.C16H26/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)20(17,18)19;1-15(2,3)12-14(16(4,5)6)13-10-8-7-9-11-13/h7-10,14H,11H2,1-6H3,(H2,17,18,19);7-11,14H,12H2,1-6H3
InChIKeyKIKCIKMYJSCTIW-UHFFFAOYSA-N
MW516.75 g/mol
LogP9.31
Rot. Bonds5

About 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid

2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid (PubChem CID 143754679) has the molecular formula C32H53O3P and a molecular weight of 516.75 g/mol. Its IUPAC name is 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid.

Molecular Properties

Compound Name2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
PubChem CID143754679
Molecular FormulaC32H53O3P
Molecular Weight516.75 g/mol
Exact Mass516.37
IUPAC Name2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
SMILESCC(C)(C)CC(c1ccc(P(=O)(O)O)cc1)C(C)(C)C.CC(C)(C)CC(c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H27O3P.C16H26/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)20(17,18)19;1-15(2,3)12-14(16(4,5)6)13-10-8-7-9-11-13/h7-10,14H,11H2,1-6H3,(H2,17,18,19);7-11,14H,12H2,1-6H3
InChIKeyKIKCIKMYJSCTIW-UHFFFAOYSA-N
XLogP9.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 71033304
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene
CID 90806094
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-prop-1-en-2-yl-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 90871361
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123665434
2,2,5,5-tetramethyloctan-3-ylbenzene
CID 144612557
4,4-dimethyl-3-phenylpentanamide
CID 82077159
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
The IUPAC name of 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid (CID 143754679) is 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid.
What is the SMILES notation for 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
The canonical SMILES for 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid is CC(C)(C)CC(c1ccc(P(=O)(O)O)cc1)C(C)(C)C.CC(C)(C)CC(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
The InChIKey is KIKCIKMYJSCTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O3P.C16H26/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)20(17,18)19;1-15(2,3)12-14(16(4,5)6)13-10-8-7-9-11-13/h7-10,14H,11H2,1-6H3,(H2,17,18,19);7-11,14H,12H2,1-6H3.
What are the key properties of 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid has a molecular weight of 516.75 g/mol, XLogP of 9.31, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid is sourced from PubChem (CID 143754679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).