2-bromododecanoate

C12H22BrO2- — CID 18519641

IUPAC2-bromododecanoate
SMILESCCCCCCCCCCC(Br)C(=O)[O-]
InChIInChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)/p-1
InChIKeyHXKXBCBZXXQPPD-UHFFFAOYSA-M
MW278.21 g/mol
LogP3.03
Rot. Bonds10

About 2-bromododecanoate

2-bromododecanoate (PubChem CID 18519641) has the molecular formula C12H22BrO2- and a molecular weight of 278.21 g/mol. Its IUPAC name is 2-bromododecanoate.

Molecular Properties

Compound Name2-bromododecanoate
PubChem CID18519641
Molecular FormulaC12H22BrO2-
Molecular Weight278.21 g/mol
Exact Mass277.08
IUPAC Name2-bromododecanoate
SMILESCCCCCCCCCCC(Br)C(=O)[O-]
InChIInChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)/p-1
InChIKeyHXKXBCBZXXQPPD-UHFFFAOYSA-M
XLogP3.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 53.03
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

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CID 20977072
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Frequently Asked Questions

What is the IUPAC name of 2-bromododecanoate?
The IUPAC name of 2-bromododecanoate (CID 18519641) is 2-bromododecanoate.
What is the SMILES notation for 2-bromododecanoate?
The canonical SMILES for 2-bromododecanoate is CCCCCCCCCCC(Br)C(=O)[O-].
What is the InChIKey of 2-bromododecanoate?
The InChIKey is HXKXBCBZXXQPPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-bromododecanoate?
2-bromododecanoate has a molecular weight of 278.21 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromododecanoate is sourced from PubChem (CID 18519641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).