ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate

C20H28O4 — CID 102250645

IUPACethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
SMILESCCCCCC/C(=C\C(=O)OCC)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C20H28O4/c1-4-7-8-9-11-17(15-19(21)23-5-2)16-12-10-13-18(14-16)20(22)24-6-3/h10,12-15H,4-9,11H2,1-3H3/b17-15+
InChIKeyJHIZESGGFDGYSI-BMRADRMJSA-N
MW332.44 g/mol
LogP4.78
Rot. Bonds10

About ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate

ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate (PubChem CID 102250645) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
PubChem CID102250645
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nameethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
SMILESCCCCCC/C(=C\C(=O)OCC)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C20H28O4/c1-4-7-8-9-11-17(15-19(21)23-5-2)16-12-10-13-18(14-16)20(22)24-6-3/h10,12-15H,4-9,11H2,1-3H3/b17-15+
InChIKeyJHIZESGGFDGYSI-BMRADRMJSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(Z)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
CID 102250644
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
diethyl benzene-1,3-dicarboxylate
CID 12491
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
CID 23658634
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate
CID 177389872
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-decyltridec-2-enoate
CID 170650468
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
ethyl 3-anilinodec-2-enoate
CID 68860790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate?
The IUPAC name of ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate (CID 102250645) is ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate?
The canonical SMILES for ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate is CCCCCC/C(=C\C(=O)OCC)c1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate?
The InChIKey is JHIZESGGFDGYSI-BMRADRMJSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-7-8-9-11-17(15-19(21)23-5-2)16-12-10-13-18(14-16)20(22)24-6-3/h10,12-15H,4-9,11H2,1-3H3/b17-15+.
What are the key properties of ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate?
ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate has a molecular weight of 332.44 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate is sourced from PubChem (CID 102250645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).