2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate

C20H28O3 — CID 11012548

IUPAC2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate
SMILESCCCCCC/C=C/C(C)=C/C(=O)OCCOc1ccccc1
InChIInChI=1S/C20H28O3/c1-3-4-5-6-7-9-12-18(2)17-20(21)23-16-15-22-19-13-10-8-11-14-19/h8-14,17H,3-7,15-16H2,1-2H3/b12-9+,18-17+
InChIKeyQTECDFWTZDCYLC-UEWLYYNHSA-N
MW316.44 g/mol
LogP5.08
Rot. Bonds11

About 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate

2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate (PubChem CID 11012548) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate.

Molecular Properties

Compound Name2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate
PubChem CID11012548
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate
SMILESCCCCCC/C=C/C(C)=C/C(=O)OCCOc1ccccc1
InChIInChI=1S/C20H28O3/c1-3-4-5-6-7-9-12-18(2)17-20(21)23-16-15-22-19-13-10-8-11-14-19/h8-14,17H,3-7,15-16H2,1-2H3/b12-9+,18-17+
InChIKeyQTECDFWTZDCYLC-UEWLYYNHSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate?
The IUPAC name of 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate (CID 11012548) is 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate.
What is the SMILES notation for 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate?
The canonical SMILES for 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate is CCCCCC/C=C/C(C)=C/C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate?
The InChIKey is QTECDFWTZDCYLC-UEWLYYNHSA-N. The full InChI is InChI=1S/C20H28O3/c1-3-4-5-6-7-9-12-18(2)17-20(21)23-16-15-22-19-13-10-8-11-14-19/h8-14,17H,3-7,15-16H2,1-2H3/b12-9+,18-17+.
What are the key properties of 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate?
2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate has a molecular weight of 316.44 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate is sourced from PubChem (CID 11012548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).