2-bromoacetic acid;undecan-1-ol

C13H27BrO3 — CID 175205169

IUPAC2-bromoacetic acid;undecan-1-ol
SMILESCCCCCCCCCCCO.O=C(O)CBr
InChIInChI=1S/C11H24O.C2H3BrO2/c1-2-3-4-5-6-7-8-9-10-11-12;3-1-2(4)5/h12H,2-11H2,1H3;1H2,(H,4,5)
InChIKeyQUUTYSCRKOUVDV-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.98
Rot. Bonds10

About 2-bromoacetic acid;undecan-1-ol

2-bromoacetic acid;undecan-1-ol (PubChem CID 175205169) has the molecular formula C13H27BrO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-bromoacetic acid;undecan-1-ol.

Molecular Properties

Compound Name2-bromoacetic acid;undecan-1-ol
PubChem CID175205169
Molecular FormulaC13H27BrO3
Molecular Weight311.26 g/mol
Exact Mass310.11
IUPAC Name2-bromoacetic acid;undecan-1-ol
SMILESCCCCCCCCCCCO.O=C(O)CBr
InChIInChI=1S/C11H24O.C2H3BrO2/c1-2-3-4-5-6-7-8-9-10-11-12;3-1-2(4)5/h12H,2-11H2,1H3;1H2,(H,4,5)
InChIKeyQUUTYSCRKOUVDV-UHFFFAOYSA-N
XLogP3.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.98
H-Bond Donors ≤ 52
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

2-bromoacetic acid;hexane-1,6-diol
CID 175210517
octadecan-1-ol;propanoic acid
CID 158858583
butanedioic acid;octadecan-1-ol
CID 174509049
dodecan-1-ol;ethane
CID 87449114
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
heptan-1-ol;2-iodoacetic acid
CID 175198935
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
carbamic acid;octan-1-ol
CID 175180386
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;undecan-1-ol?
The IUPAC name of 2-bromoacetic acid;undecan-1-ol (CID 175205169) is 2-bromoacetic acid;undecan-1-ol.
What is the SMILES notation for 2-bromoacetic acid;undecan-1-ol?
The canonical SMILES for 2-bromoacetic acid;undecan-1-ol is CCCCCCCCCCCO.O=C(O)CBr.
What is the InChIKey of 2-bromoacetic acid;undecan-1-ol?
The InChIKey is QUUTYSCRKOUVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O.C2H3BrO2/c1-2-3-4-5-6-7-8-9-10-11-12;3-1-2(4)5/h12H,2-11H2,1H3;1H2,(H,4,5).
What are the key properties of 2-bromoacetic acid;undecan-1-ol?
2-bromoacetic acid;undecan-1-ol has a molecular weight of 311.26 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetic acid;undecan-1-ol is sourced from PubChem (CID 175205169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).