[(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate

C21H22O2 — CID 164676348

IUPAC[(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate
SMILESC/C(=C\C=C\Cc1ccccc1)CCOC(=O)c1ccccc1
InChIInChI=1S/C21H22O2/c1-18(10-8-9-13-19-11-4-2-5-12-19)16-17-23-21(22)20-14-6-3-7-15-20/h2-12,14-15H,13,16-17H2,1H3/b9-8+,18-10+
InChIKeyWAFRGSGTHSFSHF-RRPIPXOHSA-N
MW306.41 g/mol
LogP4.98
Rot. Bonds7

About [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate

[(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate (PubChem CID 164676348) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate.

Molecular Properties

Compound Name[(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate
PubChem CID164676348
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name[(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate
SMILESC/C(=C\C=C\Cc1ccccc1)CCOC(=O)c1ccccc1
InChIInChI=1S/C21H22O2/c1-18(10-8-9-13-19-11-4-2-5-12-19)16-17-23-21(22)20-14-6-3-7-15-20/h2-12,14-15H,13,16-17H2,1H3/b9-8+,18-10+
InChIKeyWAFRGSGTHSFSHF-RRPIPXOHSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutyl benzoate
CID 10899468
3-benzoyloxypropanoic acid
CID 21263483
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[(E)-but-2-enyl] benzoate
CID 5352600
penta-3,4-dienyl benzoate
CID 11252454
3-triethylsilylbut-3-enyl benzoate
CID 11254792
azane;2-methoxyethyl benzoate
CID 174560204
benzyl acetate;benzyl benzoate
CID 158805672
propyl acetate;propyl benzoate
CID 123140515
benzyl benzoate
CID 2345
(111C)butyl benzoate
CID 11994383
(5-hydroxy-3,4-dioxohexyl) benzoate
CID 54048606

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate?
The IUPAC name of [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate (CID 164676348) is [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate.
What is the SMILES notation for [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate?
The canonical SMILES for [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate is C/C(=C\C=C\Cc1ccccc1)CCOC(=O)c1ccccc1.
What is the InChIKey of [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate?
The InChIKey is WAFRGSGTHSFSHF-RRPIPXOHSA-N. The full InChI is InChI=1S/C21H22O2/c1-18(10-8-9-13-19-11-4-2-5-12-19)16-17-23-21(22)20-14-6-3-7-15-20/h2-12,14-15H,13,16-17H2,1H3/b9-8+,18-10+.
What are the key properties of [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate?
[(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate has a molecular weight of 306.41 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate is sourced from PubChem (CID 164676348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).