ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate

C16H16O6 — CID 10566406

IUPACethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC(=O)C(/C=C/C(=O)OCC)=CC1=O
InChIInChI=1S/C16H16O6/c1-3-21-15(19)7-5-11-9-14(18)12(10-13(11)17)6-8-16(20)22-4-2/h5-10H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyUOORMTYTPWYDOC-KQQUZDAGSA-N
MW304.30 g/mol
LogP1.23
Rot. Bonds6

About ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate

ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate (PubChem CID 10566406) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate
PubChem CID10566406
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Nameethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC(=O)C(/C=C/C(=O)OCC)=CC1=O
InChIInChI=1S/C16H16O6/c1-3-21-15(19)7-5-11-9-14(18)12(10-13(11)17)6-8-16(20)22-4-2/h5-10H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyUOORMTYTPWYDOC-KQQUZDAGSA-N
XLogP1.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate (CID 10566406) is ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate is CCOC(=O)/C=C/C1=CC(=O)C(/C=C/C(=O)OCC)=CC1=O.
What is the InChIKey of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
The InChIKey is UOORMTYTPWYDOC-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H16O6/c1-3-21-15(19)7-5-11-9-14(18)12(10-13(11)17)6-8-16(20)22-4-2/h5-10H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate has a molecular weight of 304.30 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 10566406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).