[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate

C11H10O4 — CID 87588589

IUPAC[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC(=C=O)C1OC
InChIInChI=1S/C11H10O4/c1-3-10(13)15-9-6-4-5-8(7-12)11(9)14-2/h3-6,11H,1H2,2H3
InChIKeyTWBNFMBKEXFILO-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.94
Rot. Bonds3

About [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate

[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate (PubChem CID 87588589) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate
PubChem CID87588589
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC(=C=O)C1OC
InChIInChI=1S/C11H10O4/c1-3-10(13)15-9-6-4-5-8(7-12)11(9)14-2/h3-6,11H,1H2,2H3
InChIKeyTWBNFMBKEXFILO-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The IUPAC name of [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate (CID 87588589) is [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The canonical SMILES for [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate is C=CC(=O)OC1=CC=CC(=C=O)C1OC.
What is the InChIKey of [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The InChIKey is TWBNFMBKEXFILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-3-10(13)15-9-6-4-5-8(7-12)11(9)14-2/h3-6,11H,1H2,2H3.
What are the key properties of [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate has a molecular weight of 206.20 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 87588589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).