ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate

C15H18O4 — CID 141230973

IUPACethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C1C=CC2=C(C1)OCCO2
InChIInChI=1S/C15H18O4/c1-2-17-15(16)6-4-3-5-12-7-8-13-14(11-12)19-10-9-18-13/h3-8,12H,2,9-11H2,1H3/b5-3+,6-4+
InChIKeyRWLBBJNKYHRTAI-GGWOSOGESA-N
MW262.31 g/mol
LogP2.50
Rot. Bonds4

About ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate

ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate (PubChem CID 141230973) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate
PubChem CID141230973
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C1C=CC2=C(C1)OCCO2
InChIInChI=1S/C15H18O4/c1-2-17-15(16)6-4-3-5-12-7-8-13-14(11-12)19-10-9-18-13/h3-8,12H,2,9-11H2,1H3/b5-3+,6-4+
InChIKeyRWLBBJNKYHRTAI-GGWOSOGESA-N
XLogP2.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.50
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)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate (CID 141230973) is ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate is CCOC(=O)/C=C/C=C/C1C=CC2=C(C1)OCCO2.
What is the InChIKey of ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate?
The InChIKey is RWLBBJNKYHRTAI-GGWOSOGESA-N. The full InChI is InChI=1S/C15H18O4/c1-2-17-15(16)6-4-3-5-12-7-8-13-14(11-12)19-10-9-18-13/h3-8,12H,2,9-11H2,1H3/b5-3+,6-4+.
What are the key properties of ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate?
ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate has a molecular weight of 262.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate is sourced from PubChem (CID 141230973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).