3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione

C30H46O6 — CID 146683549

IUPAC3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C30H46O6/c1-23-25(29(33)35-27(23)31)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26-24(2)28(32)36-30(26)34/h3-22H2,1-2H3
InChIKeyFYTKDXOUMFJNNY-UHFFFAOYSA-N
MW502.69 g/mol
LogP7.59
Rot. Bonds21

About 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione

3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione (PubChem CID 146683549) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione
PubChem CID146683549
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione
SMILESCC1=C(CCCCCCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C30H46O6/c1-23-25(29(33)35-27(23)31)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26-24(2)28(32)36-30(26)34/h3-22H2,1-2H3
InChIKeyFYTKDXOUMFJNNY-UHFFFAOYSA-N
XLogP7.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 57.59
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-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

2-Hexyl-3-methylmaleic anhydride
CID 11127184
Disodium (2Z)-2-methyl-3-tetradecylbut-2-enedioate
CID 71314591
(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
13,13'-Dehydrohomoancepsenolide
CID 10045822
Homoancepsenolide
CID 10318257
2-(2-Carboxyethyl)-3-decyl maleic anhydride
CID 14149682
3-Methyl-4-tetradecyl-2,5-furandione
CID 11722830
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione?
The IUPAC name of 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione (CID 146683549) is 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione?
The canonical SMILES for 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione is CC1=C(CCCCCCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione?
The InChIKey is FYTKDXOUMFJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-23-25(29(33)35-27(23)31)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26-24(2)28(32)36-30(26)34/h3-22H2,1-2H3.
What are the key properties of 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione?
3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione has a molecular weight of 502.69 g/mol, XLogP of 7.59, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione is sourced from PubChem (CID 146683549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).