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'}

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

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Related Compounds

CID 101578423
CID 101578423
CID 5281052
CID 5281052
CID 10403120
CID 10403120
CID 10041041
CID 10041041
CID 131752734
CID 131752734
CID 44344394
CID 44344394
CID 44431107
CID 44431107
CID 57417017
CID 57417017
CID 139586249
CID 139586249
CID 162959141
CID 162959141
CID 163064927
CID 163064927
CID 170988455
CID 170988455

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).