ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate

C19H22O4 — CID 10852751

IUPACethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22O4/c1-4-21-19(20)12-14(2)6-5-7-15(3)16-8-9-17-18(13-16)23-11-10-22-17/h5-9,12-13H,4,10-11H2,1-3H3/b6-5+,14-12+,15-7+
InChIKeyHSILNPDZTXNRLU-ZFWGQPRBSA-N
MW314.38 g/mol
LogP3.93
Rot. Bonds5

About ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate (PubChem CID 10852751) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
PubChem CID10852751
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Nameethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22O4/c1-4-21-19(20)12-14(2)6-5-7-15(3)16-8-9-17-18(13-16)23-11-10-22-17/h5-9,12-13H,4,10-11H2,1-3H3/b6-5+,14-12+,15-7+
InChIKeyHSILNPDZTXNRLU-ZFWGQPRBSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate (CID 10852751) is ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(\C)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate?
The InChIKey is HSILNPDZTXNRLU-ZFWGQPRBSA-N. The full InChI is InChI=1S/C19H22O4/c1-4-21-19(20)12-14(2)6-5-7-15(3)16-8-9-17-18(13-16)23-11-10-22-17/h5-9,12-13H,4,10-11H2,1-3H3/b6-5+,14-12+,15-7+.
What are the key properties of ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate has a molecular weight of 314.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 10852751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).