ethyl 4-[(E)-dec-5-en-5-yl]benzoate

C19H28O2 — CID 102307363

IUPACethyl 4-[(E)-dec-5-en-5-yl]benzoate
SMILESCCCC/C=C(\CCCC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H28O2/c1-4-7-9-11-16(10-8-5-2)17-12-14-18(15-13-17)19(20)21-6-3/h11-15H,4-10H2,1-3H3/b16-11+
InChIKeyNQQQAMSXPXIWNE-LFIBNONCSA-N
MW288.43 g/mol
LogP5.63
Rot. Bonds9

About ethyl 4-[(E)-dec-5-en-5-yl]benzoate

ethyl 4-[(E)-dec-5-en-5-yl]benzoate (PubChem CID 102307363) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethyl 4-[(E)-dec-5-en-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-dec-5-en-5-yl]benzoate
PubChem CID102307363
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nameethyl 4-[(E)-dec-5-en-5-yl]benzoate
SMILESCCCC/C=C(\CCCC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H28O2/c1-4-7-9-11-16(10-8-5-2)17-12-14-18(15-13-17)19(20)21-6-3/h11-15H,4-10H2,1-3H3/b16-11+
InChIKeyNQQQAMSXPXIWNE-LFIBNONCSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(Z)-1-azidohept-2-en-2-yl]benzoate
CID 10660954
ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
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4-[(E)-dec-5-en-5-yl]benzonitrile
CID 102307361
ethyl 4-[(Z)-1-[dimethyl(pyridin-2-yl)silyl]hex-1-en-2-yl]benzoate
CID 102271240
ethyl 4-(hexadecanoylamino)benzoate
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ethyl 4-(icosanoylamino)benzoate
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ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-octylbenzoate
CID 19591720
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-aminobenzoate
CID 2337
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-dec-5-en-5-yl]benzoate?
The IUPAC name of ethyl 4-[(E)-dec-5-en-5-yl]benzoate (CID 102307363) is ethyl 4-[(E)-dec-5-en-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-dec-5-en-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(E)-dec-5-en-5-yl]benzoate is CCCC/C=C(\CCCC)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(E)-dec-5-en-5-yl]benzoate?
The InChIKey is NQQQAMSXPXIWNE-LFIBNONCSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-7-9-11-16(10-8-5-2)17-12-14-18(15-13-17)19(20)21-6-3/h11-15H,4-10H2,1-3H3/b16-11+.
What are the key properties of ethyl 4-[(E)-dec-5-en-5-yl]benzoate?
ethyl 4-[(E)-dec-5-en-5-yl]benzoate has a molecular weight of 288.43 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-dec-5-en-5-yl]benzoate is sourced from PubChem (CID 102307363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).