1-bromo-4-hexoxycyclohexa-1,3-diene

C12H19BrO — CID 70251888

IUPAC1-bromo-4-hexoxycyclohexa-1,3-diene
SMILESCCCCCCOC1=CC=C(Br)CC1
InChIInChI=1S/C12H19BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6,8H,2-5,7,9-10H2,1H3
InChIKeyXWBLYDOMNFOREQ-UHFFFAOYSA-N
MW259.19 g/mol
LogP4.54
Rot. Bonds6

About 1-bromo-4-hexoxycyclohexa-1,3-diene

1-bromo-4-hexoxycyclohexa-1,3-diene (PubChem CID 70251888) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 1-bromo-4-hexoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-hexoxycyclohexa-1,3-diene
PubChem CID70251888
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name1-bromo-4-hexoxycyclohexa-1,3-diene
SMILESCCCCCCOC1=CC=C(Br)CC1
InChIInChI=1S/C12H19BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6,8H,2-5,7,9-10H2,1H3
InChIKeyXWBLYDOMNFOREQ-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-4-hexoxycyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-hexoxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-hexoxycyclohexa-1,3-diene (CID 70251888) is 1-bromo-4-hexoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-hexoxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-hexoxycyclohexa-1,3-diene is CCCCCCOC1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-hexoxycyclohexa-1,3-diene?
The InChIKey is XWBLYDOMNFOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6,8H,2-5,7,9-10H2,1H3.
What are the key properties of 1-bromo-4-hexoxycyclohexa-1,3-diene?
1-bromo-4-hexoxycyclohexa-1,3-diene has a molecular weight of 259.19 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-hexoxycyclohexa-1,3-diene is sourced from PubChem (CID 70251888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).