dihexyl 2-bromo-3-fluorobutanedioate

C16H28BrFO4 — CID 5271582

IUPACdihexyl 2-bromo-3-fluorobutanedioate
SMILESCCCCCCOC(=O)C(F)C(Br)C(=O)OCCCCCC
InChIInChI=1S/C16H28BrFO4/c1-3-5-7-9-11-21-15(19)13(17)14(18)16(20)22-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyHXMKOCXMUASSJO-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.34
Rot. Bonds13

About dihexyl 2-bromo-3-fluorobutanedioate

dihexyl 2-bromo-3-fluorobutanedioate (PubChem CID 5271582) has the molecular formula C16H28BrFO4 and a molecular weight of 383.30 g/mol. Its IUPAC name is dihexyl 2-bromo-3-fluorobutanedioate.

Molecular Properties

Compound Namedihexyl 2-bromo-3-fluorobutanedioate
PubChem CID5271582
Molecular FormulaC16H28BrFO4
Molecular Weight383.30 g/mol
Exact Mass382.12
IUPAC Namedihexyl 2-bromo-3-fluorobutanedioate
SMILESCCCCCCOC(=O)C(F)C(Br)C(=O)OCCCCCC
InChIInChI=1S/C16H28BrFO4/c1-3-5-7-9-11-21-15(19)13(17)14(18)16(20)22-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyHXMKOCXMUASSJO-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
heptyl 2-bromobutanoate
CID 527510
octyl 2-bromododecanoate
CID 146451299
octyl 2-bromo-3-oxopropanoate
CID 132916305
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
CID 14454729
heptyl 2-aminopropanoate
CID 14657662
icosyl 2-ethylbutanoate
CID 91709792
heptadecyl (2S)-2-aminopropanoate
CID 122384608
nonadecyl 2-ethylbutanoate
CID 91709791

Frequently Asked Questions

What is the IUPAC name of dihexyl 2-bromo-3-fluorobutanedioate?
The IUPAC name of dihexyl 2-bromo-3-fluorobutanedioate (CID 5271582) is dihexyl 2-bromo-3-fluorobutanedioate.
What is the SMILES notation for dihexyl 2-bromo-3-fluorobutanedioate?
The canonical SMILES for dihexyl 2-bromo-3-fluorobutanedioate is CCCCCCOC(=O)C(F)C(Br)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2-bromo-3-fluorobutanedioate?
The InChIKey is HXMKOCXMUASSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrFO4/c1-3-5-7-9-11-21-15(19)13(17)14(18)16(20)22-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of dihexyl 2-bromo-3-fluorobutanedioate?
dihexyl 2-bromo-3-fluorobutanedioate has a molecular weight of 383.30 g/mol, XLogP of 4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-bromo-3-fluorobutanedioate is sourced from PubChem (CID 5271582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).