[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate

C15H18O2 — CID 87203064

IUPAC[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
SMILESC/C=C/C=C/COC(=O)CCc1ccccc1
InChIInChI=1S/C15H18O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h2-10H,11-13H2,1H3/b3-2+,8-4+
InChIKeyKLWXDWDLZRSNKF-CRBCFSCISA-N
MW230.31 g/mol
LogP3.29
Rot. Bonds6

About [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate

[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate (PubChem CID 87203064) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
PubChem CID87203064
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
SMILESC/C=C/C=C/COC(=O)CCc1ccccc1
InChIInChI=1S/C15H18O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h2-10H,11-13H2,1H3/b3-2+,8-4+
InChIKeyKLWXDWDLZRSNKF-CRBCFSCISA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.29
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

2-chloroethyl 3-phenylpropanoate
CID 13096483
4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
CID 18755149
ethyl 3-phenylpropanoate;propanal
CID 90891703
azane;benzyl 3-phenylpropanoate
CID 175136325
octa-2,4-dienyl 2-phenylacetate
CID 175317654
[(3E,5Z)-hepta-3,5-dienyl]benzene
CID 12021636
hepta-3,5-dienylbenzene
CID 54230830
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475988
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate (CID 87203064) is [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate is C/C=C/C=C/COC(=O)CCc1ccccc1.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate?
The InChIKey is KLWXDWDLZRSNKF-CRBCFSCISA-N. The full InChI is InChI=1S/C15H18O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h2-10H,11-13H2,1H3/b3-2+,8-4+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate?
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate has a molecular weight of 230.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate is sourced from PubChem (CID 87203064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).