5-bromohexa-1,5-dien-3-ol

C6H9BrO — CID 130128534

IUPAC5-bromohexa-1,5-dien-3-ol
SMILESC=CC(O)CC(=C)Br
InChIInChI=1S/C6H9BrO/c1-3-6(8)4-5(2)7/h3,6,8H,1-2,4H2
InChIKeyBZLLAUGXQNOVRY-UHFFFAOYSA-N
MW177.04 g/mol
LogP1.83
Rot. Bonds3

About 5-bromohexa-1,5-dien-3-ol

5-bromohexa-1,5-dien-3-ol (PubChem CID 130128534) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is 5-bromohexa-1,5-dien-3-ol.

Molecular Properties

Compound Name5-bromohexa-1,5-dien-3-ol
PubChem CID130128534
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name5-bromohexa-1,5-dien-3-ol
SMILESC=CC(O)CC(=C)Br
InChIInChI=1S/C6H9BrO/c1-3-6(8)4-5(2)7/h3,6,8H,1-2,4H2
InChIKeyBZLLAUGXQNOVRY-UHFFFAOYSA-N
XLogP1.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromohexa-1,5-dien-3-ol?
The IUPAC name of 5-bromohexa-1,5-dien-3-ol (CID 130128534) is 5-bromohexa-1,5-dien-3-ol.
What is the SMILES notation for 5-bromohexa-1,5-dien-3-ol?
The canonical SMILES for 5-bromohexa-1,5-dien-3-ol is C=CC(O)CC(=C)Br.
What is the InChIKey of 5-bromohexa-1,5-dien-3-ol?
The InChIKey is BZLLAUGXQNOVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO/c1-3-6(8)4-5(2)7/h3,6,8H,1-2,4H2.
What are the key properties of 5-bromohexa-1,5-dien-3-ol?
5-bromohexa-1,5-dien-3-ol has a molecular weight of 177.04 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromohexa-1,5-dien-3-ol is sourced from PubChem (CID 130128534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).