benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid

C26H36O7 — CID 90415737

IUPACbenzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid
SMILESCC(C)CCC(CO)(CO)C(C)C.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.C8H6O3.C7H6O2/c1-9(2)5-6-11(7-12,8-13)10(3)4;9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6/h9-10,12-13H,5-8H2,1-4H3;1-5H,(H,10,11);1-5H,(H,8,9)
InChIKeyMMWGXMRBEYIDBZ-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.39
Rot. Bonds9

About benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid

benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid (PubChem CID 90415737) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid.

Molecular Properties

Compound Namebenzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid
PubChem CID90415737
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Namebenzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid
SMILESCC(C)CCC(CO)(CO)C(C)C.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.C8H6O3.C7H6O2/c1-9(2)5-6-11(7-12,8-13)10(3)4;9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6/h9-10,12-13H,5-8H2,1-4H3;1-5H,(H,10,11);1-5H,(H,8,9)
InChIKeyMMWGXMRBEYIDBZ-UHFFFAOYSA-N
XLogP4.39
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid
CID 69304436
benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol
CID 90416934
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
CID 175248134
benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90416773
benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid
CID 90417845
benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium
CID 175204239
benzoic acid;2,3-dimethylbutane-1,2-diol
CID 69304808
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
benzoic acid;butane-1,3-diol
CID 66626965
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
benzoic acid;16-methylheptadecanoic acid
CID 70376477
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
CID 174429381

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
The IUPAC name of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid (CID 90415737) is benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid.
What is the SMILES notation for benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
The canonical SMILES for benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid is CC(C)CCC(CO)(CO)C(C)C.O=C(O)C(=O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
The InChIKey is MMWGXMRBEYIDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C8H6O3.C7H6O2/c1-9(2)5-6-11(7-12,8-13)10(3)4;9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6/h9-10,12-13H,5-8H2,1-4H3;1-5H,(H,10,11);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid?
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid has a molecular weight of 460.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid is sourced from PubChem (CID 90415737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).