ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate

C20H34O5 — CID 18949921

IUPACethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OCC)C1=CC(=O)OC1O
InChIInChI=1S/C20H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-16(19(22)24-4-2)17-15-18(21)25-20(17)23/h15-16,20,23H,3-14H2,1-2H3
InChIKeySOMFLTKNEBMJOM-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.28
Rot. Bonds14

About ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate

ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate (PubChem CID 18949921) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate
PubChem CID18949921
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Nameethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OCC)C1=CC(=O)OC1O
InChIInChI=1S/C20H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-16(19(22)24-4-2)17-15-18(21)25-20(17)23/h15-16,20,23H,3-14H2,1-2H3
InChIKeySOMFLTKNEBMJOM-UHFFFAOYSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hydroxyisonobilin
CID 6438562
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208
[(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 44421658
(9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
CID 71694468
3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
CID 72188895
(1E,3Z,6S,7S)-6-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
CID 145983045
methyl (1R,5S,6R)-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 137648239
Acantholide B
CID 11223324
sarcophytonolides E
CID 11652681
Cespihypotin V
CID 25178967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate?
The IUPAC name of ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate (CID 18949921) is ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate.
What is the SMILES notation for ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate?
The canonical SMILES for ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate is CCCCCCCCCCCCC(C(=O)OCC)C1=CC(=O)OC1O.
What is the InChIKey of ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate?
The InChIKey is SOMFLTKNEBMJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-16(19(22)24-4-2)17-15-18(21)25-20(17)23/h15-16,20,23H,3-14H2,1-2H3.
What are the key properties of ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate?
ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate has a molecular weight of 354.49 g/mol, XLogP of 4.28, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate is sourced from PubChem (CID 18949921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).