3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione

C24H34O6 — CID 10598120

IUPAC3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C24H34O6/c1-17-19(23(27)29-21(17)25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-18(2)22(26)30-24(20)28/h3-16H2,1-2H3
InChIKeyYQVDRLIOCDQWQL-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.25
Rot. Bonds15

About 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione

3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione (PubChem CID 10598120) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione
PubChem CID10598120
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C24H34O6/c1-17-19(23(27)29-21(17)25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-18(2)22(26)30-24(20)28/h3-16H2,1-2H3
InChIKeyYQVDRLIOCDQWQL-UHFFFAOYSA-N
XLogP5.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione?
The IUPAC name of 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione (CID 10598120) is 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione?
The canonical SMILES for 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione is CC1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione?
The InChIKey is YQVDRLIOCDQWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-17-19(23(27)29-21(17)25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-18(2)22(26)30-24(20)28/h3-16H2,1-2H3.
What are the key properties of 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione?
3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione has a molecular weight of 418.53 g/mol, XLogP of 5.25, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione is sourced from PubChem (CID 10598120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).