[3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid

C16H25O4P — CID 19002288

IUPAC[3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid
SMILESCC(C)(C)C(c1ccc(C=O)cc1)(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C16H25O4P/c1-14(2,3)16(15(4,5)6,21(18,19)20)13-9-7-12(11-17)8-10-13/h7-11H,1-6H3,(H2,18,19,20)
InChIKeySVYSZCUTNKIQNT-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.96
Rot. Bonds3

About [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid

[3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid (PubChem CID 19002288) has the molecular formula C16H25O4P and a molecular weight of 312.35 g/mol. Its IUPAC name is [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid
PubChem CID19002288
Molecular FormulaC16H25O4P
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name[3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid
SMILESCC(C)(C)C(c1ccc(C=O)cc1)(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C16H25O4P/c1-14(2,3)16(15(4,5)6,21(18,19)20)13-9-7-12(11-17)8-10-13/h7-11H,1-6H3,(H2,18,19,20)
InChIKeySVYSZCUTNKIQNT-UHFFFAOYSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid?
The IUPAC name of [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid (CID 19002288) is [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid?
The canonical SMILES for [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid is CC(C)(C)C(c1ccc(C=O)cc1)(C(C)(C)C)P(=O)(O)O.
What is the InChIKey of [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid?
The InChIKey is SVYSZCUTNKIQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O4P/c1-14(2,3)16(15(4,5)6,21(18,19)20)13-9-7-12(11-17)8-10-13/h7-11H,1-6H3,(H2,18,19,20).
What are the key properties of [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid?
[3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid has a molecular weight of 312.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-formylphenyl)-2,2,4,4-tetramethylpentan-3-yl]phosphonic acid is sourced from PubChem (CID 19002288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).