2-bromooct-1-ene-1,1-diol

C8H15BrO2 — CID 118275570

IUPAC2-bromooct-1-ene-1,1-diol
SMILESCCCCCCC(Br)=C(O)O
InChIInChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h10-11H,2-6H2,1H3
InChIKeyMZZRXKZYIYXIEX-UHFFFAOYSA-N
MW223.11 g/mol
LogP3.64
Rot. Bonds5

About 2-bromooct-1-ene-1,1-diol

2-bromooct-1-ene-1,1-diol (PubChem CID 118275570) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 2-bromooct-1-ene-1,1-diol.

Molecular Properties

Compound Name2-bromooct-1-ene-1,1-diol
PubChem CID118275570
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name2-bromooct-1-ene-1,1-diol
SMILESCCCCCCC(Br)=C(O)O
InChIInChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h10-11H,2-6H2,1H3
InChIKeyMZZRXKZYIYXIEX-UHFFFAOYSA-N
XLogP3.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-1,2-dibromohex-1-en-1-ol
CID 118275928
dodec-1-ene-1,1,2-triol
CID 139766623
2-bromotetradec-1-ene
CID 2757183
hexadecanoyl bromide
CID 10041615
heptanoic acid;methane
CID 159146715
CID 18986095
CID 18986095
bis(hexadecane);methane
CID 161318895
dodecane;methane
CID 22277750
bis(hexacosane);methane
CID 157430725
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434

Frequently Asked Questions

What is the IUPAC name of 2-bromooct-1-ene-1,1-diol?
The IUPAC name of 2-bromooct-1-ene-1,1-diol (CID 118275570) is 2-bromooct-1-ene-1,1-diol.
What is the SMILES notation for 2-bromooct-1-ene-1,1-diol?
The canonical SMILES for 2-bromooct-1-ene-1,1-diol is CCCCCCC(Br)=C(O)O.
What is the InChIKey of 2-bromooct-1-ene-1,1-diol?
The InChIKey is MZZRXKZYIYXIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h10-11H,2-6H2,1H3.
What are the key properties of 2-bromooct-1-ene-1,1-diol?
2-bromooct-1-ene-1,1-diol has a molecular weight of 223.11 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromooct-1-ene-1,1-diol is sourced from PubChem (CID 118275570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).