[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate

C54H98O6P2 — CID 141437338

IUPAC[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate
SMILESCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccccc1O.CCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccccc1O
InChIInChI=1S/2C27H49O3P/c2*1-5-9-13-14-15-18-24-31(21-10-6-2,22-11-7-3,23-12-8-4)30-27(29)25-19-16-17-20-26(25)28/h2*16-17,19-20,28H,5-15,18,21-24H2,1-4H3
InChIKeyRXTPYVCMHQHULV-UHFFFAOYSA-N
MW905.32 g/mol
LogP17.56
Rot. Bonds36

About [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate

[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate (PubChem CID 141437338) has the molecular formula C54H98O6P2 and a molecular weight of 905.32 g/mol. Its IUPAC name is [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate
PubChem CID141437338
Molecular FormulaC54H98O6P2
Molecular Weight905.32 g/mol
Exact Mass904.68
IUPAC Name[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate
SMILESCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccccc1O.CCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccccc1O
InChIInChI=1S/2C27H49O3P/c2*1-5-9-13-14-15-18-24-31(21-10-6-2,22-11-7-3,23-12-8-4)30-27(29)25-19-16-17-20-26(25)28/h2*16-17,19-20,28H,5-15,18,21-24H2,1-4H3
InChIKeyRXTPYVCMHQHULV-UHFFFAOYSA-N
XLogP17.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.32
LogP ≤ 517.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(tetrabutyl-λ5-phosphanyl) 2-hydroxybenzoate
CID 66763828
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid
CID 155760375
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
docosane;2-hydroxybenzoic acid
CID 161423500
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
CID 139912050

Frequently Asked Questions

What is the IUPAC name of [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate?
The IUPAC name of [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate (CID 141437338) is [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate.
What is the SMILES notation for [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate?
The canonical SMILES for [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate is CCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccccc1O.CCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccccc1O.
What is the InChIKey of [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate?
The InChIKey is RXTPYVCMHQHULV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H49O3P/c2*1-5-9-13-14-15-18-24-31(21-10-6-2,22-11-7-3,23-12-8-4)30-27(29)25-19-16-17-20-26(25)28/h2*16-17,19-20,28H,5-15,18,21-24H2,1-4H3.
What are the key properties of [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate?
[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate has a molecular weight of 905.32 g/mol, XLogP of 17.56, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate is sourced from PubChem (CID 141437338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).