ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate

C20H28O2 — CID 54386111

IUPACethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
SMILESCCOC(=O)c1ccc(CCC=C(C)CCC=C(C)C)cc1
InChIInChI=1S/C20H28O2/c1-5-22-20(21)19-14-12-18(13-15-19)11-7-10-17(4)9-6-8-16(2)3/h8,10,12-15H,5-7,9,11H2,1-4H3
InChIKeyVDJDLUDTSHTYEY-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.49
Rot. Bonds8

About ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate

ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate (PubChem CID 54386111) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
PubChem CID54386111
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Nameethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
SMILESCCOC(=O)c1ccc(CCC=C(C)CCC=C(C)C)cc1
InChIInChI=1S/C20H28O2/c1-5-22-20(21)19-14-12-18(13-15-19)11-7-10-17(4)9-6-8-16(2)3/h8,10,12-15H,5-7,9,11H2,1-4H3
InChIKeyVDJDLUDTSHTYEY-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11394616
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736860
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate?
The IUPAC name of ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate (CID 54386111) is ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate.
What is the SMILES notation for ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate?
The canonical SMILES for ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate is CCOC(=O)c1ccc(CCC=C(C)CCC=C(C)C)cc1.
What is the InChIKey of ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate?
The InChIKey is VDJDLUDTSHTYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-22-20(21)19-14-12-18(13-15-19)11-7-10-17(4)9-6-8-16(2)3/h8,10,12-15H,5-7,9,11H2,1-4H3.
What are the key properties of ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate?
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate has a molecular weight of 300.44 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate is sourced from PubChem (CID 54386111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).