5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene

C12H19BrO — CID 141443733

IUPAC5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=CC(C)(OCCCCBr)C1
InChIInChI=1S/C12H19BrO/c1-11-6-5-7-12(2,10-11)14-9-4-3-8-13/h5-7H,3-4,8-10H2,1-2H3
InChIKeyVZPMOFBLPFUWAA-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.84
Rot. Bonds5

About 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene

5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene (PubChem CID 141443733) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
PubChem CID141443733
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=CC(C)(OCCCCBr)C1
InChIInChI=1S/C12H19BrO/c1-11-6-5-7-12(2,10-11)14-9-4-3-8-13/h5-7H,3-4,8-10H2,1-2H3
InChIKeyVZPMOFBLPFUWAA-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
CID 174615430
5-methyl-5-[5-(1-methylcyclohexa-2,4-dien-1-yl)oxypentoxy]cyclohexa-1,3-diene
CID 67747666
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
(5R)-5-[(1S)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639675
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
CID 163846688
1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141111957
1-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazole
CID 141038333
5-ethenyl-1,5-dimethylcyclohexa-1,3-diene;hex-1-enylbenzene
CID 173037204
azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141478891
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141237586

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene (CID 141443733) is 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene is CC1=CC=CC(C)(OCCCCBr)C1.
What is the InChIKey of 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene?
The InChIKey is VZPMOFBLPFUWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c1-11-6-5-7-12(2,10-11)14-9-4-3-8-13/h5-7H,3-4,8-10H2,1-2H3.
What are the key properties of 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene?
5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene has a molecular weight of 259.19 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 141443733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).