octyl 2,2-dibromoacetate

C10H18Br2O2 — CID 13035529

IUPACoctyl 2,2-dibromoacetate
SMILESCCCCCCCCOC(=O)C(Br)Br
InChIInChI=1S/C10H18Br2O2/c1-2-3-4-5-6-7-8-14-10(13)9(11)12/h9H,2-8H2,1H3
InChIKeyPESCLDVPROZKIZ-UHFFFAOYSA-N
MW330.06 g/mol
LogP4.01
Rot. Bonds8

About octyl 2,2-dibromoacetate

octyl 2,2-dibromoacetate (PubChem CID 13035529) has the molecular formula C10H18Br2O2 and a molecular weight of 330.06 g/mol. Its IUPAC name is octyl 2,2-dibromoacetate.

Molecular Properties

Compound Nameoctyl 2,2-dibromoacetate
PubChem CID13035529
Molecular FormulaC10H18Br2O2
Molecular Weight330.06 g/mol
Exact Mass327.97
IUPAC Nameoctyl 2,2-dibromoacetate
SMILESCCCCCCCCOC(=O)C(Br)Br
InChIInChI=1S/C10H18Br2O2/c1-2-3-4-5-6-7-8-14-10(13)9(11)12/h9H,2-8H2,1H3
InChIKeyPESCLDVPROZKIZ-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
heptyl 2-bromobutanoate
CID 527510
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
octyl 2-bromododecanoate
CID 146451299
decyl 2-aminobutanoate
CID 5124907
octyl 2-bromo-3-oxopropanoate
CID 132916305
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
dihexyl 2-bromo-3-fluorobutanedioate
CID 5271582
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608

Frequently Asked Questions

What is the IUPAC name of octyl 2,2-dibromoacetate?
The IUPAC name of octyl 2,2-dibromoacetate (CID 13035529) is octyl 2,2-dibromoacetate.
What is the SMILES notation for octyl 2,2-dibromoacetate?
The canonical SMILES for octyl 2,2-dibromoacetate is CCCCCCCCOC(=O)C(Br)Br.
What is the InChIKey of octyl 2,2-dibromoacetate?
The InChIKey is PESCLDVPROZKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Br2O2/c1-2-3-4-5-6-7-8-14-10(13)9(11)12/h9H,2-8H2,1H3.
What are the key properties of octyl 2,2-dibromoacetate?
octyl 2,2-dibromoacetate has a molecular weight of 330.06 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,2-dibromoacetate is sourced from PubChem (CID 13035529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).