octanoic acid;tris(2-methylphenyl) phosphate

C29H37O6P — CID 174964578

IUPACoctanoic acid;tris(2-methylphenyl) phosphate
SMILESCCCCCCCC(=O)O.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C21H21O4P.C8H16O2/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;1-2-3-4-5-6-7-8(9)10/h4-15H,1-3H3;2-7H2,1H3,(H,9,10)
InChIKeyUPWZGTHBFWBRPO-UHFFFAOYSA-N
MW512.58 g/mol
LogP8.69
Rot. Bonds12

About octanoic acid;tris(2-methylphenyl) phosphate

octanoic acid;tris(2-methylphenyl) phosphate (PubChem CID 174964578) has the molecular formula C29H37O6P and a molecular weight of 512.58 g/mol. Its IUPAC name is octanoic acid;tris(2-methylphenyl) phosphate.

Molecular Properties

Compound Nameoctanoic acid;tris(2-methylphenyl) phosphate
PubChem CID174964578
Molecular FormulaC29H37O6P
Molecular Weight512.58 g/mol
Exact Mass512.23
IUPAC Nameoctanoic acid;tris(2-methylphenyl) phosphate
SMILESCCCCCCCC(=O)O.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C21H21O4P.C8H16O2/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;1-2-3-4-5-6-7-8(9)10/h4-15H,1-3H3;2-7H2,1H3,(H,9,10)
InChIKeyUPWZGTHBFWBRPO-UHFFFAOYSA-N
XLogP8.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octanoic acid;tris(2-methylphenyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cobalt;octanoic acid;1,2-xylene
CID 175075701
bis(2-methylphenyl) nonoxy phosphate
CID 175883940
7-(2-methylphenoxy)heptanoic acid
CID 92930643
CID 174515144
CID 174515144
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
phenoxybenzene;tetradecanoic acid
CID 175422794
2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid
CID 173311958
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
CID 174892431
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate
CID 174787830
methoxymethane;octanoic acid
CID 87217062
hexadecanoic acid;indigane
CID 173026734

Frequently Asked Questions

What is the IUPAC name of octanoic acid;tris(2-methylphenyl) phosphate?
The IUPAC name of octanoic acid;tris(2-methylphenyl) phosphate (CID 174964578) is octanoic acid;tris(2-methylphenyl) phosphate.
What is the SMILES notation for octanoic acid;tris(2-methylphenyl) phosphate?
The canonical SMILES for octanoic acid;tris(2-methylphenyl) phosphate is CCCCCCCC(=O)O.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.
What is the InChIKey of octanoic acid;tris(2-methylphenyl) phosphate?
The InChIKey is UPWZGTHBFWBRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.C8H16O2/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;1-2-3-4-5-6-7-8(9)10/h4-15H,1-3H3;2-7H2,1H3,(H,9,10).
What are the key properties of octanoic acid;tris(2-methylphenyl) phosphate?
octanoic acid;tris(2-methylphenyl) phosphate has a molecular weight of 512.58 g/mol, XLogP of 8.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;tris(2-methylphenyl) phosphate is sourced from PubChem (CID 174964578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).