4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one

C18H31BrO4 — CID 19886002

IUPAC4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1=C(Br)C(=O)OC1OC
InChIInChI=1S/C18H31BrO4/c1-3-4-5-6-7-8-9-10-11-12-13-14(20)15-16(19)17(21)23-18(15)22-2/h14,18,20H,3-13H2,1-2H3
InChIKeyPIEOHBJOTZZTNG-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.84
Rot. Bonds13

About 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one

4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one (PubChem CID 19886002) has the molecular formula C18H31BrO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one
PubChem CID19886002
Molecular FormulaC18H31BrO4
Molecular Weight391.35 g/mol
Exact Mass390.14
IUPAC Name4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1=C(Br)C(=O)OC1OC
InChIInChI=1S/C18H31BrO4/c1-3-4-5-6-7-8-9-10-11-12-13-14(20)15-16(19)17(21)23-18(15)22-2/h14,18,20H,3-13H2,1-2H3
InChIKeyPIEOHBJOTZZTNG-UHFFFAOYSA-N
XLogP4.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.84
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

Agn 190383
CID 149069
5-Hydroxy-4-(1-hydroxyoctyl)furan-2(5H)-one
CID 66563660
4-bromo-2-hydroxy-3-octyl-2H-furan-5-one
CID 9904104
4-(1-hydroxytridecyl)-5-hydroxy-2(5H)-furanone
CID 15037057
4-(1-methoxytridecyl)-5-hydroxy-2(5H)-furanone
CID 15037059
4-(1-acetoxytridecyl)-3-methyl-5-hydroxy-2(5-H)-furanone
CID 15228017
4-(1-acetoxynonyl)-5-hydroxy-2(5H)-furanone
CID 15663259
1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate
CID 15723387
1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonadecyl acetate
CID 15723388
[9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
CID 15723405
[12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate
CID 15723408
[9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
CID 15723418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one?
The IUPAC name of 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one (CID 19886002) is 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one.
What is the SMILES notation for 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one?
The canonical SMILES for 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one is CCCCCCCCCCCCC(O)C1=C(Br)C(=O)OC1OC.
What is the InChIKey of 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one?
The InChIKey is PIEOHBJOTZZTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrO4/c1-3-4-5-6-7-8-9-10-11-12-13-14(20)15-16(19)17(21)23-18(15)22-2/h14,18,20H,3-13H2,1-2H3.
What are the key properties of 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one?
4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one has a molecular weight of 391.35 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-hydroxytridecyl)-2-methoxy-2H-furan-5-one is sourced from PubChem (CID 19886002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).