3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione

C14H14O4 — CID 6443518

IUPAC3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione
SMILESCC(=O)/C(C)=C/C=C/C=C/C1=C(C)C(=O)OC1=O
InChIInChI=1S/C14H14O4/c1-9(11(3)15)7-5-4-6-8-12-10(2)13(16)18-14(12)17/h4-8H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyDPZNQXPHRMGJIG-WUJFNTSISA-N
MW246.26 g/mol
LogP2.03
Rot. Bonds4

About 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione

3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione (PubChem CID 6443518) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione
PubChem CID6443518
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione
SMILESCC(=O)/C(C)=C/C=C/C=C/C1=C(C)C(=O)OC1=O
InChIInChI=1S/C14H14O4/c1-9(11(3)15)7-5-4-6-8-12-10(2)13(16)18-14(12)17/h4-8H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyDPZNQXPHRMGJIG-WUJFNTSISA-N
XLogP2.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione?
The IUPAC name of 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione (CID 6443518) is 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione?
The canonical SMILES for 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione is CC(=O)/C(C)=C/C=C/C=C/C1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione?
The InChIKey is DPZNQXPHRMGJIG-WUJFNTSISA-N. The full InChI is InChI=1S/C14H14O4/c1-9(11(3)15)7-5-4-6-8-12-10(2)13(16)18-14(12)17/h4-8H,1-3H3/b5-4+,8-6+,9-7+.
What are the key properties of 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione?
3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione has a molecular weight of 246.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione is sourced from PubChem (CID 6443518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).