2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid

C28H51O2P — CID 173311958

IUPAC2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Cc1ccccc1C(C)(C)P
InChIInChI=1S/C18H36O2.C10H15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-8-6-4-5-7-9(8)10(2,3)11/h2-17H2,1H3,(H,19,20);4-7H,11H2,1-3H3
InChIKeyWAFJSMWHWZBTMM-UHFFFAOYSA-N
MW450.69 g/mol
LogP9.44
Rot. Bonds17

About 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid

2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid (PubChem CID 173311958) has the molecular formula C28H51O2P and a molecular weight of 450.69 g/mol. Its IUPAC name is 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid
PubChem CID173311958
Molecular FormulaC28H51O2P
Molecular Weight450.69 g/mol
Exact Mass450.36
IUPAC Name2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Cc1ccccc1C(C)(C)P
InChIInChI=1S/C18H36O2.C10H15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-8-6-4-5-7-9(8)10(2,3)11/h2-17H2,1H3,(H,19,20);4-7H,11H2,1-3H3
InChIKeyWAFJSMWHWZBTMM-UHFFFAOYSA-N
XLogP9.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 175075701
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
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octanoic acid;rhodium(3+)
CID 57349770
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
heptanoic acid;methane;phenylmethanamine
CID 158877001
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
hexanoic acid;1,4-xylene
CID 23205671
octanoic acid;tris(2-methylphenyl) phosphate
CID 174964578
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
benzene-1,3-diol;decanoic acid
CID 175490572
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid?
The IUPAC name of 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid (CID 173311958) is 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid.
What is the SMILES notation for 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid?
The canonical SMILES for 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.Cc1ccccc1C(C)(C)P.
What is the InChIKey of 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid?
The InChIKey is WAFJSMWHWZBTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C10H15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-8-6-4-5-7-9(8)10(2,3)11/h2-17H2,1H3,(H,19,20);4-7H,11H2,1-3H3.
What are the key properties of 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid?
2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid has a molecular weight of 450.69 g/mol, XLogP of 9.44, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid is sourced from PubChem (CID 173311958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).