(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate

C25H35O8P — CID 123606407

IUPAC(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C17H18O2.C8H17O6P/c1-3-13(2)17(18)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h4-13H,3H2,1-2H3;4-6H2,1-3H3,(H2,10,11,12)
InChIKeySQXYORVRHITSPA-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.38
Rot. Bonds10

About (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate

(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate (PubChem CID 123606407) has the molecular formula C25H35O8P and a molecular weight of 494.52 g/mol. Its IUPAC name is (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
PubChem CID123606407
Molecular FormulaC25H35O8P
Molecular Weight494.52 g/mol
Exact Mass494.21
IUPAC Name(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C17H18O2.C8H17O6P/c1-3-13(2)17(18)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h4-13H,3H2,1-2H3;4-6H2,1-3H3,(H2,10,11,12)
InChIKeySQXYORVRHITSPA-UHFFFAOYSA-N
XLogP5.38
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-4-(2-methylbutanoyl)benzamide;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 90697545
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
1,1'-biphenyl;phosphono 2-methylbutanoate
CID 174600883
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
(2-phenylphenyl) dimethylphosphorylformate
CID 122645320
2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
CID 89410310
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 90784070

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The IUPAC name of (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate (CID 123606407) is (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)Oc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The InChIKey is SQXYORVRHITSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.C8H17O6P/c1-3-13(2)17(18)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h4-13H,3H2,1-2H3;4-6H2,1-3H3,(H2,10,11,12).
What are the key properties of (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate has a molecular weight of 494.52 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123606407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).