(2-ethyl-4-methylpentyl) benzoate

C15H22O2 — CID 70180902

IUPAC(2-ethyl-4-methylpentyl) benzoate
SMILESCCC(COC(=O)c1ccccc1)CC(C)C
InChIInChI=1S/C15H22O2/c1-4-13(10-12(2)3)11-17-15(16)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyXCTUDTLCPARFLY-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.92
Rot. Bonds6

About (2-ethyl-4-methylpentyl) benzoate

(2-ethyl-4-methylpentyl) benzoate (PubChem CID 70180902) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2-ethyl-4-methylpentyl) benzoate.

Molecular Properties

Compound Name(2-ethyl-4-methylpentyl) benzoate
PubChem CID70180902
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2-ethyl-4-methylpentyl) benzoate
SMILESCCC(COC(=O)c1ccccc1)CC(C)C
InChIInChI=1S/C15H22O2/c1-4-13(10-12(2)3)11-17-15(16)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyXCTUDTLCPARFLY-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
CID 158970570
CID 158970570
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-methylpentyl) benzoate?
The IUPAC name of (2-ethyl-4-methylpentyl) benzoate (CID 70180902) is (2-ethyl-4-methylpentyl) benzoate.
What is the SMILES notation for (2-ethyl-4-methylpentyl) benzoate?
The canonical SMILES for (2-ethyl-4-methylpentyl) benzoate is CCC(COC(=O)c1ccccc1)CC(C)C.
What is the InChIKey of (2-ethyl-4-methylpentyl) benzoate?
The InChIKey is XCTUDTLCPARFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-13(10-12(2)3)11-17-15(16)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of (2-ethyl-4-methylpentyl) benzoate?
(2-ethyl-4-methylpentyl) benzoate has a molecular weight of 234.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-methylpentyl) benzoate is sourced from PubChem (CID 70180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).