3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione

C28H42O6 — CID 146683548

IUPAC3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C28H42O6/c1-21-23(27(31)33-25(21)29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-22(2)26(30)34-28(24)32/h3-20H2,1-2H3
InChIKeyNRRQGVPJNPBFPO-UHFFFAOYSA-N
MW474.64 g/mol
LogP6.81
Rot. Bonds19

About 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione

3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione (PubChem CID 146683548) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione
PubChem CID146683548
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C28H42O6/c1-21-23(27(31)33-25(21)29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-22(2)26(30)34-28(24)32/h3-20H2,1-2H3
InChIKeyNRRQGVPJNPBFPO-UHFFFAOYSA-N
XLogP6.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.81
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'}

Analyze 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione with MolForge

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Related Compounds

(4S,10R)-10-Ethyl-5,9,10,11-tetrahydro-4-propyl-1H-cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone
CID 164723
2-Hexyl-3-methylmaleic anhydride
CID 11127184
Disodium (2Z)-2-methyl-3-tetradecylbut-2-enedioate
CID 71314591
13,13'-Dehydrohomoancepsenolide
CID 10045822
Homoancepsenolide
CID 10318257
2-(2-Carboxyethyl)-3-decyl maleic anhydride
CID 14149682
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3,4-Hexanofuran-2,5-dione
CID 88024514
3-(4-Pentadecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoicacid
CID 16126459
3-(4-Tridecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoicacid
CID 16126550

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione?
The IUPAC name of 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione (CID 146683548) is 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione?
The canonical SMILES for 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione is CC1=C(CCCCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione?
The InChIKey is NRRQGVPJNPBFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-21-23(27(31)33-25(21)29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-22(2)26(30)34-28(24)32/h3-20H2,1-2H3.
What are the key properties of 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione?
3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione has a molecular weight of 474.64 g/mol, XLogP of 6.81, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione is sourced from PubChem (CID 146683548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).