2-ethylhexyl 4-formylbenzoate

C16H22O3 — CID 138566584

IUPAC2-ethylhexyl 4-formylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C16H22O3/c1-3-5-6-13(4-2)12-19-16(18)15-9-7-14(11-17)8-10-15/h7-11,13H,3-6,12H2,1-2H3
InChIKeyXWOLBDKKDIBVAS-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.87
Rot. Bonds8

About 2-ethylhexyl 4-formylbenzoate

2-ethylhexyl 4-formylbenzoate (PubChem CID 138566584) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-ethylhexyl 4-formylbenzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-formylbenzoate
PubChem CID138566584
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-ethylhexyl 4-formylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C16H22O3/c1-3-5-6-13(4-2)12-19-16(18)15-9-7-14(11-17)8-10-15/h7-11,13H,3-6,12H2,1-2H3
InChIKeyXWOLBDKKDIBVAS-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-nitrobenzoate
CID 591313
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-(2-bromoethoxy)benzoate
CID 139473811
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
hexadecyl 4-formylbenzoate
CID 13404983

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-formylbenzoate?
The IUPAC name of 2-ethylhexyl 4-formylbenzoate (CID 138566584) is 2-ethylhexyl 4-formylbenzoate.
What is the SMILES notation for 2-ethylhexyl 4-formylbenzoate?
The canonical SMILES for 2-ethylhexyl 4-formylbenzoate is CCCCC(CC)COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of 2-ethylhexyl 4-formylbenzoate?
The InChIKey is XWOLBDKKDIBVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-6-13(4-2)12-19-16(18)15-9-7-14(11-17)8-10-15/h7-11,13H,3-6,12H2,1-2H3.
What are the key properties of 2-ethylhexyl 4-formylbenzoate?
2-ethylhexyl 4-formylbenzoate has a molecular weight of 262.35 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-formylbenzoate is sourced from PubChem (CID 138566584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).