methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate

C18H24O4 — CID 122706826

IUPACmethyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate
SMILESCC/C=C/C=C/C1(C)OC(/C=C/CCC)=C(C(=O)OC)C1=O
InChIInChI=1S/C18H24O4/c1-5-7-9-11-13-18(3)16(19)15(17(20)21-4)14(22-18)12-10-8-6-2/h7,9-13H,5-6,8H2,1-4H3/b9-7+,12-10+,13-11+
InChIKeyDDESGSWOBZVTLS-JPSRSCNUSA-N
MW304.39 g/mol
LogP3.65
Rot. Bonds7

About methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate

methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate (PubChem CID 122706826) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate
PubChem CID122706826
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate
SMILESCC/C=C/C=C/C1(C)OC(/C=C/CCC)=C(C(=O)OC)C1=O
InChIInChI=1S/C18H24O4/c1-5-7-9-11-13-18(3)16(19)15(17(20)21-4)14(22-18)12-10-8-6-2/h7,9-13H,5-6,8H2,1-4H3/b9-7+,12-10+,13-11+
InChIKeyDDESGSWOBZVTLS-JPSRSCNUSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate (CID 122706826) is methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate is CC/C=C/C=C/C1(C)OC(/C=C/CCC)=C(C(=O)OC)C1=O.
What is the InChIKey of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate?
The InChIKey is DDESGSWOBZVTLS-JPSRSCNUSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-7-9-11-13-18(3)16(19)15(17(20)21-4)14(22-18)12-10-8-6-2/h7,9-13H,5-6,8H2,1-4H3/b9-7+,12-10+,13-11+.
What are the key properties of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate?
methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-pent-1-enyl]furan-3-carboxylate is sourced from PubChem (CID 122706826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).