[3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate

C24H40O7 — CID 118268424

IUPAC[3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(OC)C(CC(=O)OC)OC1=O
InChIInChI=1S/C24H40O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)31-23-22(29-3)19(30-24(23)27)18-21(26)28-2/h19H,4-18H2,1-3H3
InChIKeyGEFQTFDEMNJSGC-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.36
Rot. Bonds18

About [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate

[3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate (PubChem CID 118268424) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate.

Molecular Properties

Compound Name[3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate
PubChem CID118268424
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name[3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(OC)C(CC(=O)OC)OC1=O
InChIInChI=1S/C24H40O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)31-23-22(29-3)19(30-24(23)27)18-21(26)28-2/h19H,4-18H2,1-3H3
InChIKeyGEFQTFDEMNJSGC-UHFFFAOYSA-N
XLogP5.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.36
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'}

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Related Compounds

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CID 54676825
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CID 54725318
CID 54725318
CID 54722209
CID 54722209
CID 54676866
CID 54676866
CID 54675971
CID 54675971
CID 54704296
CID 54704296
CID 98045015
CID 98045015
CID 3034676
CID 3034676
CID 54676042
CID 54676042
CID 54679407
CID 54679407
CID 14843445
CID 14843445

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate?
The IUPAC name of [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate (CID 118268424) is [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate.
What is the SMILES notation for [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate?
The canonical SMILES for [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=C(OC)C(CC(=O)OC)OC1=O.
What is the InChIKey of [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate?
The InChIKey is GEFQTFDEMNJSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)31-23-22(29-3)19(30-24(23)27)18-21(26)28-2/h19H,4-18H2,1-3H3.
What are the key properties of [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate?
[3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate has a molecular weight of 440.58 g/mol, XLogP of 5.36, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate is sourced from PubChem (CID 118268424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).