1-(4-bromobutoxy)hexa-2,4-diene

C10H17BrO — CID 139648536

IUPAC1-(4-bromobutoxy)hexa-2,4-diene
SMILESCC=CC=CCOCCCCBr
InChIInChI=1S/C10H17BrO/c1-2-3-4-6-9-12-10-7-5-8-11/h2-4,6H,5,7-10H2,1H3
InChIKeyAHTAQSQYDDMEOL-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.31
Rot. Bonds7

About 1-(4-bromobutoxy)hexa-2,4-diene

1-(4-bromobutoxy)hexa-2,4-diene (PubChem CID 139648536) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 1-(4-bromobutoxy)hexa-2,4-diene.

Molecular Properties

Compound Name1-(4-bromobutoxy)hexa-2,4-diene
PubChem CID139648536
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name1-(4-bromobutoxy)hexa-2,4-diene
SMILESCC=CC=CCOCCCCBr
InChIInChI=1S/C10H17BrO/c1-2-3-4-6-9-12-10-7-5-8-11/h2-4,6H,5,7-10H2,1H3
InChIKeyAHTAQSQYDDMEOL-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Sorbyl butyl ether
CID 102520027
(2E,4E)-1-(4-bromopent-4-enoxy)hexa-2,4-diene
CID 13113516
1-bromo-4-[(E)-4-(4-bromobutoxy)but-2-enoxy]butane
CID 13574787
1-Bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane
CID 54294361
1-bromo-5-[(3Z)-penta-1,3-dien-3-yl]oxypentane
CID 58983776
(3Z)-3-(3-bromopropoxy)penta-1,3-diene
CID 58983829
1-Bromo-5-penta-1,3-dien-3-yloxypentane
CID 72480874
1-(4-Bromopent-4-enoxy)hexa-2,4-diene
CID 73166003
1-Bromo-4-but-2-enoxybutane
CID 73184949
(3E,5Z)-4-(2-bromoethoxy)hepta-1,3,5-triene
CID 89282757
1-Bromo-6-but-2-enoxyhexane
CID 90917475
(4E)-6-bromo-3-ethoxyhexa-1,2,4-triene
CID 117997758

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)hexa-2,4-diene?
The IUPAC name of 1-(4-bromobutoxy)hexa-2,4-diene (CID 139648536) is 1-(4-bromobutoxy)hexa-2,4-diene.
What is the SMILES notation for 1-(4-bromobutoxy)hexa-2,4-diene?
The canonical SMILES for 1-(4-bromobutoxy)hexa-2,4-diene is CC=CC=CCOCCCCBr.
What is the InChIKey of 1-(4-bromobutoxy)hexa-2,4-diene?
The InChIKey is AHTAQSQYDDMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO/c1-2-3-4-6-9-12-10-7-5-8-11/h2-4,6H,5,7-10H2,1H3.
What are the key properties of 1-(4-bromobutoxy)hexa-2,4-diene?
1-(4-bromobutoxy)hexa-2,4-diene has a molecular weight of 233.15 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)hexa-2,4-diene is sourced from PubChem (CID 139648536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).