methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate

C26H36O8 — CID 146682756

IUPACmethyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate
SMILESCOC(=O)C1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC(=O)C1
InChIInChI=1S/C26H36O8/c1-18-19(25(30)34-23(18)28)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-21(24(29)32-2)17-22(27)33-26(20)31/h3-17H2,1-2H3
InChIKeyDGWMCSJXIDAGMS-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.79
Rot. Bonds16

About methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate

methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate (PubChem CID 146682756) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate
PubChem CID146682756
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Namemethyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate
SMILESCOC(=O)C1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC(=O)C1
InChIInChI=1S/C26H36O8/c1-18-19(25(30)34-23(18)28)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-21(24(29)32-2)17-22(27)33-26(20)31/h3-17H2,1-2H3
InChIKeyDGWMCSJXIDAGMS-UHFFFAOYSA-N
XLogP4.79
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.79
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-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
The IUPAC name of methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate (CID 146682756) is methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate.
What is the SMILES notation for methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
The canonical SMILES for methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate is COC(=O)C1=C(CCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC(=O)C1.
What is the InChIKey of methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
The InChIKey is DGWMCSJXIDAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O8/c1-18-19(25(30)34-23(18)28)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-21(24(29)32-2)17-22(27)33-26(20)31/h3-17H2,1-2H3.
What are the key properties of methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate?
methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 4.79, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]-2,6-dioxo-3H-pyran-4-carboxylate is sourced from PubChem (CID 146682756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).