methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate

C28H40O8 — CID 146682757

IUPACmethyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate
SMILESCOC(=O)C1=C(CCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC(=O)C1
InChIInChI=1S/C28H40O8/c1-20-21(27(32)36-25(20)30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-23(26(31)34-2)19-24(29)35-28(22)33/h3-19H2,1-2H3
InChIKeySRQBLLXTNAEQLV-UHFFFAOYSA-N
MW504.62 g/mol
LogP5.57
Rot. Bonds18

About methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate

methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate (PubChem CID 146682757) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate
PubChem CID146682757
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Namemethyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate
SMILESCOC(=O)C1=C(CCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC(=O)C1
InChIInChI=1S/C28H40O8/c1-20-21(27(32)36-25(20)30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-23(26(31)34-2)19-24(29)35-28(22)33/h3-19H2,1-2H3
InChIKeySRQBLLXTNAEQLV-UHFFFAOYSA-N
XLogP5.57
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
The IUPAC name of methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate (CID 146682757) is methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate.
What is the SMILES notation for methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
The canonical SMILES for methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate is COC(=O)C1=C(CCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC(=O)C1.
What is the InChIKey of methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
The InChIKey is SRQBLLXTNAEQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-20-21(27(32)36-25(20)30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-23(26(31)34-2)19-24(29)35-28(22)33/h3-19H2,1-2H3.
What are the key properties of methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 5.57, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate is sourced from PubChem (CID 146682757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).