2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one

C20H36O3 — CID 56590259

IUPAC2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one
SMILESCCCCCCCCCCCCC1(C)OC(CCOC)=CC1=O
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-9-10-11-12-13-15-20(2)19(21)17-18(23-20)14-16-22-3/h17H,4-16H2,1-3H3
InChIKeyWSGIZFBMQUNWPY-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.58
Rot. Bonds14

About 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one

2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one (PubChem CID 56590259) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one.

Molecular Properties

Compound Name2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one
PubChem CID56590259
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one
SMILESCCCCCCCCCCCCC1(C)OC(CCOC)=CC1=O
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-9-10-11-12-13-15-20(2)19(21)17-18(23-20)14-16-22-3/h17H,4-16H2,1-3H3
InChIKeyWSGIZFBMQUNWPY-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.58
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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Related Compounds

5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
CID 139585859
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
5-hexyl-3,5-dimethylfuran-2-one
CID 11106283
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one
CID 5375453
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
5-hexyl-5-hydroxy-4-methoxyfuran-2-one
CID 11435840
sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
CID 23686616
5-heptyl-4-imino-1-(2-methoxyethyl)-5-methylimidazolidin-2-one
CID 138390848

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one?
The IUPAC name of 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one (CID 56590259) is 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one.
What is the SMILES notation for 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one?
The canonical SMILES for 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one is CCCCCCCCCCCCC1(C)OC(CCOC)=CC1=O.
What is the InChIKey of 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one?
The InChIKey is WSGIZFBMQUNWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-5-6-7-8-9-10-11-12-13-15-20(2)19(21)17-18(23-20)14-16-22-3/h17H,4-16H2,1-3H3.
What are the key properties of 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one?
2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one has a molecular weight of 324.51 g/mol, XLogP of 5.58, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one is sourced from PubChem (CID 56590259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).