benzoic acid;2-ethylhexyl benzoate

C22H28O4 — CID 90214866

IUPACbenzoic acid;2-ethylhexyl benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H22O2.C7H6O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14;8-7(9)6-4-2-1-3-5-6/h6-8,10-11,13H,3-5,9,12H2,1-2H3;1-5H,(H,8,9)
InChIKeySGGXJVKXOXJEDQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.44
Rot. Bonds8

About benzoic acid;2-ethylhexyl benzoate

benzoic acid;2-ethylhexyl benzoate (PubChem CID 90214866) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is benzoic acid;2-ethylhexyl benzoate.

Molecular Properties

Compound Namebenzoic acid;2-ethylhexyl benzoate
PubChem CID90214866
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namebenzoic acid;2-ethylhexyl benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H22O2.C7H6O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14;8-7(9)6-4-2-1-3-5-6/h6-8,10-11,13H,3-5,9,12H2,1-2H3;1-5H,(H,8,9)
InChIKeySGGXJVKXOXJEDQ-UHFFFAOYSA-N
XLogP5.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
2-ethylhexyl 4-formylbenzoate
CID 138566584
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
CID 67897666
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
2-ethylhexyl 4-nitrobenzoate
CID 591313
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-ethylhexyl benzoate?
The IUPAC name of benzoic acid;2-ethylhexyl benzoate (CID 90214866) is benzoic acid;2-ethylhexyl benzoate.
What is the SMILES notation for benzoic acid;2-ethylhexyl benzoate?
The canonical SMILES for benzoic acid;2-ethylhexyl benzoate is CCCCC(CC)COC(=O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-ethylhexyl benzoate?
The InChIKey is SGGXJVKXOXJEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C7H6O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14;8-7(9)6-4-2-1-3-5-6/h6-8,10-11,13H,3-5,9,12H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-ethylhexyl benzoate?
benzoic acid;2-ethylhexyl benzoate has a molecular weight of 356.46 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-ethylhexyl benzoate is sourced from PubChem (CID 90214866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).