propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate

C18H20O6 — CID 10616559

IUPACpropyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESCCCOC(=O)/C=C/C1=CC(=O)C(/C=C/C(=O)OCCC)=CC1=O
InChIInChI=1S/C18H20O6/c1-3-9-23-17(21)7-5-13-11-16(20)14(12-15(13)19)6-8-18(22)24-10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3/b7-5+,8-6+
InChIKeyJRGCTMXHMCQKJZ-KQQUZDAGSA-N
MW332.35 g/mol
LogP2.01
Rot. Bonds8

About propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate

propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate (PubChem CID 10616559) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate
PubChem CID10616559
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namepropyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESCCCOC(=O)/C=C/C1=CC(=O)C(/C=C/C(=O)OCCC)=CC1=O
InChIInChI=1S/C18H20O6/c1-3-9-23-17(21)7-5-13-11-16(20)14(12-15(13)19)6-8-18(22)24-10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3/b7-5+,8-6+
InChIKeyJRGCTMXHMCQKJZ-KQQUZDAGSA-N
XLogP2.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.01
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 propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The IUPAC name of propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate (CID 10616559) is propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate.
What is the SMILES notation for propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The canonical SMILES for propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate is CCCOC(=O)/C=C/C1=CC(=O)C(/C=C/C(=O)OCCC)=CC1=O.
What is the InChIKey of propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The InChIKey is JRGCTMXHMCQKJZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C18H20O6/c1-3-9-23-17(21)7-5-13-11-16(20)14(12-15(13)19)6-8-18(22)24-10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3/b7-5+,8-6+.
What are the key properties of propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate has a molecular weight of 332.35 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-[3,6-dioxo-4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexa-1,4-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 10616559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).