(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate

C21H36O4 — CID 54502078

IUPAC(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1c(CC)oc(C)c1O
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(22)25-21-18(5-2)24-17(3)20(21)23/h23H,4-16H2,1-3H3
InChIKeyYDCYXGRFTBFRPT-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.46
Rot. Bonds14

About (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate

(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate (PubChem CID 54502078) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate.

Molecular Properties

Compound Name(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
PubChem CID54502078
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1c(CC)oc(C)c1O
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(22)25-21-18(5-2)24-17(3)20(21)23/h23H,4-16H2,1-3H3
InChIKeyYDCYXGRFTBFRPT-UHFFFAOYSA-N
XLogP6.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
CID 54476703
(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
CID 54317363
(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
CID 54451998
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797740
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate?
The IUPAC name of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate (CID 54502078) is (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate.
What is the SMILES notation for (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate?
The canonical SMILES for (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1c(CC)oc(C)c1O.
What is the InChIKey of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate?
The InChIKey is YDCYXGRFTBFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(22)25-21-18(5-2)24-17(3)20(21)23/h23H,4-16H2,1-3H3.
What are the key properties of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate?
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate has a molecular weight of 352.52 g/mol, XLogP of 6.46, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate is sourced from PubChem (CID 54502078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).