[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate

C20H28O2 — CID 70225660

IUPAC[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate
SMILESC/C=C/CCCCCC/C=C/OC(=O)CCc1ccccc1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-13-18-22-20(21)17-16-19-14-11-10-12-15-19/h2-3,10-15,18H,4-9,16-17H2,1H3/b3-2+,18-13+
InChIKeyIEMDEHKFJIGBOJ-FTWLATISSA-N
MW300.44 g/mol
LogP5.59
Rot. Bonds11

About [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate

[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate (PubChem CID 70225660) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate
PubChem CID70225660
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate
SMILESC/C=C/CCCCCC/C=C/OC(=O)CCc1ccccc1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-13-18-22-20(21)17-16-19-14-11-10-12-15-19/h2-3,10-15,18H,4-9,16-17H2,1H3/b3-2+,18-13+
InChIKeyIEMDEHKFJIGBOJ-FTWLATISSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605
benzyl (Z)-hept-5-enoate
CID 163975250
pent-3-enylbenzene
CID 519421
4-dec-8-enylbenzoic acid
CID 151842838
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
methyl 8-phenyloct-5-enoate
CID 54063432
N-[(E)-pent-3-enyl]-3-phenylpropanamide
CID 101244691
methyl (E)-8-phenyloct-4-enoate
CID 167272629
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780

Frequently Asked Questions

What is the IUPAC name of [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate?
The IUPAC name of [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate (CID 70225660) is [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate.
What is the SMILES notation for [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate?
The canonical SMILES for [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate is C/C=C/CCCCCC/C=C/OC(=O)CCc1ccccc1.
What is the InChIKey of [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate?
The InChIKey is IEMDEHKFJIGBOJ-FTWLATISSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-13-18-22-20(21)17-16-19-14-11-10-12-15-19/h2-3,10-15,18H,4-9,16-17H2,1H3/b3-2+,18-13+.
What are the key properties of [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate?
[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate has a molecular weight of 300.44 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate is sourced from PubChem (CID 70225660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).