ethenyl benzoate;2-ethylhexyl but-3-enoate

C21H30O4 — CID 174645392

IUPACethenyl benzoate;2-ethylhexyl but-3-enoate
SMILESC=CCC(=O)OCC(CC)CCCC.C=COC(=O)c1ccccc1
InChIInChI=1S/C12H22O2.C9H8O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2;1-2-11-9(10)8-6-4-3-5-7-8/h5,11H,2,4,6-10H2,1,3H3;2-7H,1H2
InChIKeyTZIAPEPECLOVPI-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.31
Rot. Bonds10

About ethenyl benzoate;2-ethylhexyl but-3-enoate

ethenyl benzoate;2-ethylhexyl but-3-enoate (PubChem CID 174645392) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethenyl benzoate;2-ethylhexyl but-3-enoate.

Molecular Properties

Compound Nameethenyl benzoate;2-ethylhexyl but-3-enoate
PubChem CID174645392
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Nameethenyl benzoate;2-ethylhexyl but-3-enoate
SMILESC=CCC(=O)OCC(CC)CCCC.C=COC(=O)c1ccccc1
InChIInChI=1S/C12H22O2.C9H8O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2;1-2-11-9(10)8-6-4-3-5-7-8/h5,11H,2,4,6-10H2,1,3H3;2-7H,1H2
InChIKeyTZIAPEPECLOVPI-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl but-3-enoate;prop-2-enoic acid
CID 175944263
benzoic acid;2-ethylhexyl benzoate
CID 90214866
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
ethenyl benzoate
CID 158178912
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 4-formylbenzoate
CID 138566584
CID 69279397
CID 69279397
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
2-ethylhexyl 3-(2-methylanilino)propanoate
CID 15918765
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl 4-fluorobenzoate
CID 579252

Frequently Asked Questions

What is the IUPAC name of ethenyl benzoate;2-ethylhexyl but-3-enoate?
The IUPAC name of ethenyl benzoate;2-ethylhexyl but-3-enoate (CID 174645392) is ethenyl benzoate;2-ethylhexyl but-3-enoate.
What is the SMILES notation for ethenyl benzoate;2-ethylhexyl but-3-enoate?
The canonical SMILES for ethenyl benzoate;2-ethylhexyl but-3-enoate is C=CCC(=O)OCC(CC)CCCC.C=COC(=O)c1ccccc1.
What is the InChIKey of ethenyl benzoate;2-ethylhexyl but-3-enoate?
The InChIKey is TZIAPEPECLOVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C9H8O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2;1-2-11-9(10)8-6-4-3-5-7-8/h5,11H,2,4,6-10H2,1,3H3;2-7H,1H2.
What are the key properties of ethenyl benzoate;2-ethylhexyl but-3-enoate?
ethenyl benzoate;2-ethylhexyl but-3-enoate has a molecular weight of 346.47 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl benzoate;2-ethylhexyl but-3-enoate is sourced from PubChem (CID 174645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).