ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate

C17H20O5 — CID 66899652

IUPACethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/C)OC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C17H20O5/c1-3-20-16(18)11-13(2)22-17(14-7-5-4-6-8-14)15-12-19-9-10-21-15/h4-5,7,9-12,17H,3,6,8H2,1-2H3/b13-11-
InChIKeyCIEONBNQRVZCIF-QBFSEMIESA-N
MW304.34 g/mol
LogP3.47
Rot. Bonds6

About ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate

ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate (PubChem CID 66899652) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
PubChem CID66899652
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/C)OC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C17H20O5/c1-3-20-16(18)11-13(2)22-17(14-7-5-4-6-8-14)15-12-19-9-10-21-15/h4-5,7,9-12,17H,3,6,8H2,1-2H3/b13-11-
InChIKeyCIEONBNQRVZCIF-QBFSEMIESA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate (CID 66899652) is ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate is CCOC(=O)/C=C(/C)OC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
The InChIKey is CIEONBNQRVZCIF-QBFSEMIESA-N. The full InChI is InChI=1S/C17H20O5/c1-3-20-16(18)11-13(2)22-17(14-7-5-4-6-8-14)15-12-19-9-10-21-15/h4-5,7,9-12,17H,3,6,8H2,1-2H3/b13-11-.
What are the key properties of ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate has a molecular weight of 304.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate is sourced from PubChem (CID 66899652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).