methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

C15H16O5 — CID 146264963

IUPACmethyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)C1=CCCC=C1
InChIInChI=1S/C15H16O5/c1-10-8-13(20-14(10)16)19-9-12(15(17)18-2)11-6-4-3-5-7-11/h4,6-9,13H,3,5H2,1-2H3/b12-9+
InChIKeyJBGOHDQVWWNWKP-FMIVXFBMSA-N
MW276.29 g/mol
LogP2.17
Rot. Bonds4

About methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (PubChem CID 146264963) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
PubChem CID146264963
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)C1=CCCC=C1
InChIInChI=1S/C15H16O5/c1-10-8-13(20-14(10)16)19-9-12(15(17)18-2)11-6-4-3-5-7-11/h4,6-9,13H,3,5H2,1-2H3/b12-9+
InChIKeyJBGOHDQVWWNWKP-FMIVXFBMSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.17
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 methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (CID 146264963) is methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is COC(=O)/C(=C/OC1C=C(C)C(=O)O1)C1=CCCC=C1.
What is the InChIKey of methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The InChIKey is JBGOHDQVWWNWKP-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H16O5/c1-10-8-13(20-14(10)16)19-9-12(15(17)18-2)11-6-4-3-5-7-11/h4,6-9,13H,3,5H2,1-2H3/b12-9+.
What are the key properties of methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate has a molecular weight of 276.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is sourced from PubChem (CID 146264963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).