(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid

C27H39O3P — CID 155257563

IUPAC(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid
SMILESCCCCCCCc1cc(C)c(C(=O)P(=O)(O)c2ccc(CCCCC)cc2)c(C)c1
InChIInChI=1S/C27H39O3P/c1-5-7-9-10-12-14-24-19-21(3)26(22(4)20-24)27(28)31(29,30)25-17-15-23(16-18-25)13-11-8-6-2/h15-20H,5-14H2,1-4H3,(H,29,30)
InChIKeyPGBKLFJJLGLSIH-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.29
Rot. Bonds13

About (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid

(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid (PubChem CID 155257563) has the molecular formula C27H39O3P and a molecular weight of 442.58 g/mol. Its IUPAC name is (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid.

Molecular Properties

Compound Name(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid
PubChem CID155257563
Molecular FormulaC27H39O3P
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC Name(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid
SMILESCCCCCCCc1cc(C)c(C(=O)P(=O)(O)c2ccc(CCCCC)cc2)c(C)c1
InChIInChI=1S/C27H39O3P/c1-5-7-9-10-12-14-24-19-21(3)26(22(4)20-24)27(28)31(29,30)25-17-15-23(16-18-25)13-11-8-6-2/h15-20H,5-14H2,1-4H3,(H,29,30)
InChIKeyPGBKLFJJLGLSIH-UHFFFAOYSA-N
XLogP7.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-pentadecylphenyl)phosphonic acid
CID 68995736
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
tris(4-nonylphenol);phosphoric acid
CID 71361187
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
4-hexadecyl-2-methylbenzoic acid
CID 57019926
nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid
CID 157108010
1-diphenylphosphoryl-4-octylbenzene
CID 154968938
1,2-dimethyl-4-octylbenzene
CID 14044616
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
2,6-dimethyl-4-pentylphenol
CID 22625507
2-methyl-4-octadecylphenol
CID 3022311

Frequently Asked Questions

What is the IUPAC name of (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid?
The IUPAC name of (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid (CID 155257563) is (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid.
What is the SMILES notation for (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid?
The canonical SMILES for (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid is CCCCCCCc1cc(C)c(C(=O)P(=O)(O)c2ccc(CCCCC)cc2)c(C)c1.
What is the InChIKey of (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid?
The InChIKey is PGBKLFJJLGLSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O3P/c1-5-7-9-10-12-14-24-19-21(3)26(22(4)20-24)27(28)31(29,30)25-17-15-23(16-18-25)13-11-8-6-2/h15-20H,5-14H2,1-4H3,(H,29,30).
What are the key properties of (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid?
(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid has a molecular weight of 442.58 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid is sourced from PubChem (CID 155257563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).