3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione

C21H28O6 — CID 10619532

IUPAC3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C21H28O6/c1-14-16(20(24)26-18(14)22)12-10-8-6-4-3-5-7-9-11-13-17-15(2)19(23)27-21(17)25/h3-13H2,1-2H3
InChIKeyKQZHAJDPYIKYFI-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.08
Rot. Bonds12

About 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione

3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione (PubChem CID 10619532) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione
PubChem CID10619532
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C21H28O6/c1-14-16(20(24)26-18(14)22)12-10-8-6-4-3-5-7-9-11-13-17-15(2)19(23)27-21(17)25/h3-13H2,1-2H3
InChIKeyKQZHAJDPYIKYFI-UHFFFAOYSA-N
XLogP4.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.08
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-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione with MolForge

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Related Compounds

3-methyl-4-octylfuran-2,5-dione
CID 71750494
14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
CID 170990166
3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione
CID 90798596
3-octyl-4-prop-2-enylfuran-2,5-dione
CID 71418723
CID 157453509
CID 157453509
diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11315059
(2,5-dioxopyrrolidin-1-yl) 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 118063076
methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
CID 170989040
2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione
CID 132573343
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
3-hexyl-4-(2-hydroxytridecyl)oxet-2-one
CID 57092087
4,5-dihexyl-2-benzofuran-1,3-dione
CID 88821361

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione?
The IUPAC name of 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione (CID 10619532) is 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione?
The canonical SMILES for 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione is CC1=C(CCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione?
The InChIKey is KQZHAJDPYIKYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-14-16(20(24)26-18(14)22)12-10-8-6-4-3-5-7-9-11-13-17-15(2)19(23)27-21(17)25/h3-13H2,1-2H3.
What are the key properties of 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione?
3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione has a molecular weight of 376.45 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione is sourced from PubChem (CID 10619532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).