4-ethyloctan-2-yl 4-(dimethylamino)benzoate

C19H31NO2 — CID 91100903

IUPAC4-ethyloctan-2-yl 4-(dimethylamino)benzoate
SMILESCCCCC(CC)CC(C)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H31NO2/c1-6-8-9-16(7-2)14-15(3)22-19(21)17-10-12-18(13-11-17)20(4)5/h10-13,15-16H,6-9,14H2,1-5H3
InChIKeyKFDQLMXBKPSJPT-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.90
Rot. Bonds9

About 4-ethyloctan-2-yl 4-(dimethylamino)benzoate

4-ethyloctan-2-yl 4-(dimethylamino)benzoate (PubChem CID 91100903) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 4-ethyloctan-2-yl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name4-ethyloctan-2-yl 4-(dimethylamino)benzoate
PubChem CID91100903
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name4-ethyloctan-2-yl 4-(dimethylamino)benzoate
SMILESCCCCC(CC)CC(C)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H31NO2/c1-6-8-9-16(7-2)14-15(3)22-19(21)17-10-12-18(13-11-17)20(4)5/h10-13,15-16H,6-9,14H2,1-5H3
InChIKeyKFDQLMXBKPSJPT-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(dimethylamino)-N-(2-ethylhexyl)benzamide
CID 60520434
ethane;pentan-3-yl 4-(dimethylamino)benzoate
CID 142196219
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
CID 67897666
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
4-[1-(2-ethylhexylamino)ethyl]-N,N-dimethylaniline
CID 43767467
2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 175396872
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036

Frequently Asked Questions

What is the IUPAC name of 4-ethyloctan-2-yl 4-(dimethylamino)benzoate?
The IUPAC name of 4-ethyloctan-2-yl 4-(dimethylamino)benzoate (CID 91100903) is 4-ethyloctan-2-yl 4-(dimethylamino)benzoate.
What is the SMILES notation for 4-ethyloctan-2-yl 4-(dimethylamino)benzoate?
The canonical SMILES for 4-ethyloctan-2-yl 4-(dimethylamino)benzoate is CCCCC(CC)CC(C)OC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-ethyloctan-2-yl 4-(dimethylamino)benzoate?
The InChIKey is KFDQLMXBKPSJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-6-8-9-16(7-2)14-15(3)22-19(21)17-10-12-18(13-11-17)20(4)5/h10-13,15-16H,6-9,14H2,1-5H3.
What are the key properties of 4-ethyloctan-2-yl 4-(dimethylamino)benzoate?
4-ethyloctan-2-yl 4-(dimethylamino)benzoate has a molecular weight of 305.46 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyloctan-2-yl 4-(dimethylamino)benzoate is sourced from PubChem (CID 91100903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).