ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid

C18H28O5 — CID 175410629

IUPACethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)O.CCO
InChIInChI=1S/C16H22O4.C2H6O/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18;1-2-3/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);3H,2H2,1H3
InChIKeyKOWJFYUWRXITIH-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.76
Rot. Bonds8

About ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid

ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid (PubChem CID 175410629) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid.

Molecular Properties

Compound Nameethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
PubChem CID175410629
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)O.CCO
InChIInChI=1S/C16H22O4.C2H6O/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18;1-2-3/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);3H,2H2,1H3
InChIKeyKOWJFYUWRXITIH-UHFFFAOYSA-N
XLogP3.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
benzoic acid;2-ethylhexyl benzoate
CID 90214866
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644

Frequently Asked Questions

What is the IUPAC name of ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid?
The IUPAC name of ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid (CID 175410629) is ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid.
What is the SMILES notation for ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid?
The canonical SMILES for ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid is CCCCC(CC)COC(=O)c1ccccc1C(=O)O.CCO.
What is the InChIKey of ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid?
The InChIKey is KOWJFYUWRXITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C2H6O/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18;1-2-3/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);3H,2H2,1H3.
What are the key properties of ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid?
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid is sourced from PubChem (CID 175410629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).