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

C16H27O3P — CID 71033304

IUPAC[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
InChIInChI=1S/C16H27O3P/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)20(17,18)19/h7-10,14H,11H2,1-6H3,(H2,17,18,19)
InChIKeyHXLCBKOPLGCGDT-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.06
Rot. Bonds3

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

[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid (PubChem CID 71033304) has the molecular formula C16H27O3P and a molecular weight of 298.36 g/mol. Its IUPAC name is [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
PubChem CID71033304
Molecular FormulaC16H27O3P
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name[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
InChIInChI=1S/C16H27O3P/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)20(17,18)19/h7-10,14H,11H2,1-6H3,(H2,17,18,19)
InChIKeyHXLCBKOPLGCGDT-UHFFFAOYSA-N
XLogP4.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.06
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

2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 143754679
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
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
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
molecular hydrogen;(4-propan-2-ylphenyl)phosphonic acid
CID 170613639
N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide
CID 123158664
difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid
CID 123333754
3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 144724062

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
The IUPAC name of [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid (CID 71033304) is [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid.
What is the SMILES notation for [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
The canonical SMILES for [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.
What is the InChIKey of [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
The InChIKey is HXLCBKOPLGCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O3P/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)20(17,18)19/h7-10,14H,11H2,1-6H3,(H2,17,18,19).
What are the key properties of [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid?
[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid has a molecular weight of 298.36 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid is sourced from PubChem (CID 71033304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).