1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane

C11H19BrO — CID 58983724

IUPAC1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane
SMILESC=C/C(=C\C)OCCCCCCBr
InChIInChI=1S/C11H19BrO/c1-3-11(4-2)13-10-8-6-5-7-9-12/h3-4H,1,5-10H2,2H3/b11-4+
InChIKeyVBDMTCUTORITLK-NYYWCZLTSA-N
MW247.18 g/mol
LogP4.05
Rot. Bonds8

About 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane

1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane (PubChem CID 58983724) has the molecular formula C11H19BrO and a molecular weight of 247.18 g/mol. Its IUPAC name is 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane.

Molecular Properties

Compound Name1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane
PubChem CID58983724
Molecular FormulaC11H19BrO
Molecular Weight247.18 g/mol
Exact Mass246.06
IUPAC Name1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane
SMILESC=C/C(=C\C)OCCCCCCBr
InChIInChI=1S/C11H19BrO/c1-3-11(4-2)13-10-8-6-5-7-9-12/h3-4H,1,5-10H2,2H3/b11-4+
InChIKeyVBDMTCUTORITLK-NYYWCZLTSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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-8-[(3E)-penta-1,3-dien-3-yl]oxyoctane
CID 58983893
1-Bromo-6-penta-1,3-dien-3-yloxyhexane
CID 72480855
1-Bromo-5-penta-1,3-dien-3-yloxypentane
CID 72480874
1-Bromo-6-but-2-enoxyhexane
CID 90917475
1-Buta-1,3-dien-2-yloxy-6-penta-1,3-dien-3-yloxyhexane
CID 123832158
(2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene
CID 155681789
1-bromo-5-[(3E)-penta-1,3-dien-3-yl]oxypentane
CID 173495112

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane?
The IUPAC name of 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane (CID 58983724) is 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane.
What is the SMILES notation for 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane?
The canonical SMILES for 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane is C=C/C(=C\C)OCCCCCCBr.
What is the InChIKey of 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane?
The InChIKey is VBDMTCUTORITLK-NYYWCZLTSA-N. The full InChI is InChI=1S/C11H19BrO/c1-3-11(4-2)13-10-8-6-5-7-9-12/h3-4H,1,5-10H2,2H3/b11-4+.
What are the key properties of 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane?
1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane has a molecular weight of 247.18 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane is sourced from PubChem (CID 58983724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).