3-(1-methoxyicosyl)-5-methylidenefuran-2-one

C26H46O3 — CID 44557421

IUPAC3-(1-methoxyicosyl)-5-methylidenefuran-2-one
SMILESC=C1C=C(C(CCCCCCCCCCCCCCCCCCC)OC)C(=O)O1
InChIInChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28-3)24-22-23(2)29-26(24)27/h22,25H,2,4-21H2,1,3H3
InChIKeyTWBGKCDUZOAOPO-UHFFFAOYSA-N
MW406.65 g/mol
LogP8.04
Rot. Bonds20

About 3-(1-methoxyicosyl)-5-methylidenefuran-2-one

3-(1-methoxyicosyl)-5-methylidenefuran-2-one (PubChem CID 44557421) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 3-(1-methoxyicosyl)-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-(1-methoxyicosyl)-5-methylidenefuran-2-one
PubChem CID44557421
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name3-(1-methoxyicosyl)-5-methylidenefuran-2-one
SMILESC=C1C=C(C(CCCCCCCCCCCCCCCCCCC)OC)C(=O)O1
InChIInChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28-3)24-22-23(2)29-26(24)27/h22,25H,2,4-21H2,1,3H3
InChIKeyTWBGKCDUZOAOPO-UHFFFAOYSA-N
XLogP8.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyicosyl)-5-methylidenefuran-2-one?
The IUPAC name of 3-(1-methoxyicosyl)-5-methylidenefuran-2-one (CID 44557421) is 3-(1-methoxyicosyl)-5-methylidenefuran-2-one.
What is the SMILES notation for 3-(1-methoxyicosyl)-5-methylidenefuran-2-one?
The canonical SMILES for 3-(1-methoxyicosyl)-5-methylidenefuran-2-one is C=C1C=C(C(CCCCCCCCCCCCCCCCCCC)OC)C(=O)O1.
What is the InChIKey of 3-(1-methoxyicosyl)-5-methylidenefuran-2-one?
The InChIKey is TWBGKCDUZOAOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28-3)24-22-23(2)29-26(24)27/h22,25H,2,4-21H2,1,3H3.
What are the key properties of 3-(1-methoxyicosyl)-5-methylidenefuran-2-one?
3-(1-methoxyicosyl)-5-methylidenefuran-2-one has a molecular weight of 406.65 g/mol, XLogP of 8.04, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyicosyl)-5-methylidenefuran-2-one is sourced from PubChem (CID 44557421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).