diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate

C20H30O7 — CID 11315059

IUPACdiethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate
SMILESCCCCCCCCC1=C(CC(C(=O)OCC)C(=O)OCC)C(=O)OC1=O
InChIInChI=1S/C20H30O7/c1-4-7-8-9-10-11-12-14-15(20(24)27-19(14)23)13-16(17(21)25-5-2)18(22)26-6-3/h16H,4-13H2,1-3H3
InChIKeyPFIUDYNQIZUUGF-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.25
Rot. Bonds13

About diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate

diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate (PubChem CID 11315059) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate
PubChem CID11315059
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namediethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate
SMILESCCCCCCCCC1=C(CC(C(=O)OCC)C(=O)OCC)C(=O)OC1=O
InChIInChI=1S/C20H30O7/c1-4-7-8-9-10-11-12-14-15(20(24)27-19(14)23)13-16(17(21)25-5-2)18(22)26-6-3/h16H,4-13H2,1-3H3
InChIKeyPFIUDYNQIZUUGF-UHFFFAOYSA-N
XLogP3.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

3-methyl-4-octylfuran-2,5-dione
CID 71750494
3-octyl-4-prop-2-enylfuran-2,5-dione
CID 71418723
3-hexyl-4-(2-hydroxytridecyl)oxet-2-one
CID 57092087
14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
CID 170990166
3-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione
CID 10619532
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-acetyltridecanoate
CID 539486
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
didocosyl 2-icosylpropanedioate
CID 139968255

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate (CID 11315059) is diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate is CCCCCCCCC1=C(CC(C(=O)OCC)C(=O)OCC)C(=O)OC1=O.
What is the InChIKey of diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
The InChIKey is PFIUDYNQIZUUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-4-7-8-9-10-11-12-14-15(20(24)27-19(14)23)13-16(17(21)25-5-2)18(22)26-6-3/h16H,4-13H2,1-3H3.
What are the key properties of diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate?
diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate has a molecular weight of 382.45 g/mol, XLogP of 3.25, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate is sourced from PubChem (CID 11315059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).