2-bromoacetic acid;hexane-1,6-diol

C8H17BrO4 — CID 175210517

IUPAC2-bromoacetic acid;hexane-1,6-diol
SMILESO=C(O)CBr.OCCCCCCO
InChIInChI=1S/C6H14O2.C2H3BrO2/c7-5-3-1-2-4-6-8;3-1-2(4)5/h7-8H,1-6H2;1H2,(H,4,5)
InChIKeyIVGSNTNVVOXLEU-UHFFFAOYSA-N
MW257.12 g/mol
LogP1.00
Rot. Bonds6

About 2-bromoacetic acid;hexane-1,6-diol

2-bromoacetic acid;hexane-1,6-diol (PubChem CID 175210517) has the molecular formula C8H17BrO4 and a molecular weight of 257.12 g/mol. Its IUPAC name is 2-bromoacetic acid;hexane-1,6-diol.

Molecular Properties

Compound Name2-bromoacetic acid;hexane-1,6-diol
PubChem CID175210517
Molecular FormulaC8H17BrO4
Molecular Weight257.12 g/mol
Exact Mass256.03
IUPAC Name2-bromoacetic acid;hexane-1,6-diol
SMILESO=C(O)CBr.OCCCCCCO
InChIInChI=1S/C6H14O2.C2H3BrO2/c7-5-3-1-2-4-6-8;3-1-2(4)5/h7-8H,1-6H2;1H2,(H,4,5)
InChIKeyIVGSNTNVVOXLEU-UHFFFAOYSA-N
XLogP1.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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;undecan-1-ol
CID 175205169
carbonic acid;pentane-1,5-diol
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CID 174976292
ethane;6-hydroxyhexanoic acid
CID 87459132
heptane-1,7-diol;oxalic acid
CID 175705321
2-bromoacetic acid;copper
CID 174520867
2-bromoacetic acid;phosphane
CID 158895914
10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
propanoic acid;tridecane-1,13-diol
CID 175109427
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
31-hydroxyhentriacontanoic acid
CID 71339995

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;hexane-1,6-diol?
The IUPAC name of 2-bromoacetic acid;hexane-1,6-diol (CID 175210517) is 2-bromoacetic acid;hexane-1,6-diol.
What is the SMILES notation for 2-bromoacetic acid;hexane-1,6-diol?
The canonical SMILES for 2-bromoacetic acid;hexane-1,6-diol is O=C(O)CBr.OCCCCCCO.
What is the InChIKey of 2-bromoacetic acid;hexane-1,6-diol?
The InChIKey is IVGSNTNVVOXLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H3BrO2/c7-5-3-1-2-4-6-8;3-1-2(4)5/h7-8H,1-6H2;1H2,(H,4,5).
What are the key properties of 2-bromoacetic acid;hexane-1,6-diol?
2-bromoacetic acid;hexane-1,6-diol has a molecular weight of 257.12 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetic acid;hexane-1,6-diol is sourced from PubChem (CID 175210517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).