5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one

C21H38O3 — CID 139585859

IUPAC5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
SMILESCCCCCCCCCCCCCCC1(C)OC(CCO)=CC1=O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21(2)20(23)18-19(24-21)15-17-22/h18,22H,3-17H2,1-2H3
InChIKeyYLXZKWARTZUITK-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.70
Rot. Bonds15

About 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one

5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one (PubChem CID 139585859) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
PubChem CID139585859
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
SMILESCCCCCCCCCCCCCCC1(C)OC(CCO)=CC1=O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21(2)20(23)18-19(24-21)15-17-22/h18,22H,3-17H2,1-2H3
InChIKeyYLXZKWARTZUITK-UHFFFAOYSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one
CID 56590259
(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
4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54687158
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
CID 46211086
5-hydroxy-5-methyl-4-octylfuran-2-one
CID 15233113
2-hexyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
CID 54688990
sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
CID 23686616

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one?
The IUPAC name of 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one (CID 139585859) is 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one?
The canonical SMILES for 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one is CCCCCCCCCCCCCCC1(C)OC(CCO)=CC1=O.
What is the InChIKey of 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one?
The InChIKey is YLXZKWARTZUITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21(2)20(23)18-19(24-21)15-17-22/h18,22H,3-17H2,1-2H3.
What are the key properties of 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one?
5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one has a molecular weight of 338.53 g/mol, XLogP of 5.70, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one is sourced from PubChem (CID 139585859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).