ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate

C16H18O3 — CID 143301485

IUPACethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
SMILESC=C/C=C(\C=C/C)Oc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H18O3/c1-4-7-14(8-5-2)19-15-11-9-13(10-12-15)16(17)18-6-3/h4-5,7-12H,1,6H2,2-3H3/b8-5-,14-7+
InChIKeyXRAQEYVNAQVIPL-FWODXUKCSA-N
MW258.32 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate

ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate (PubChem CID 143301485) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
PubChem CID143301485
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nameethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
SMILESC=C/C=C(\C=C/C)Oc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H18O3/c1-4-7-14(8-5-2)19-15-11-9-13(10-12-15)16(17)18-6-3/h4-5,7-12H,1,6H2,2-3H3/b8-5-,14-7+
InChIKeyXRAQEYVNAQVIPL-FWODXUKCSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
CID 139496919
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
CID 142809122
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1,2-dimethylbenzene
CID 143523190
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-4-[2-(4-methoxyphenyl)butan-2-yl]benzene
CID 143671563
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate
CID 91097231
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(4-ethenylphenyl)methyl 4-ethoxycarbonyloxybenzoate
CID 122625881
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate?
The IUPAC name of ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate (CID 143301485) is ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate is C=C/C=C(\C=C/C)Oc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate?
The InChIKey is XRAQEYVNAQVIPL-FWODXUKCSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-7-14(8-5-2)19-15-11-9-13(10-12-15)16(17)18-6-3/h4-5,7-12H,1,6H2,2-3H3/b8-5-,14-7+.
What are the key properties of ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate?
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate has a molecular weight of 258.32 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate is sourced from PubChem (CID 143301485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).