(2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene

C11H19BrO — CID 155681789

IUPAC(2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene
SMILESC/C=C/C=C/COCCCCCBr
InChIInChI=1S/C11H19BrO/c1-2-3-4-7-10-13-11-8-5-6-9-12/h2-4,7H,5-6,8-11H2,1H3/b3-2+,7-4+
InChIKeyXESGVCVMBFCBAR-AOGGBPEJSA-N
MW247.18 g/mol
LogP3.70
Rot. Bonds8

About (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene

(2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene (PubChem CID 155681789) has the molecular formula C11H19BrO and a molecular weight of 247.18 g/mol. Its IUPAC name is (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene
PubChem CID155681789
Molecular FormulaC11H19BrO
Molecular Weight247.18 g/mol
Exact Mass246.06
IUPAC Name(2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene
SMILESC/C=C/C=C/COCCCCCBr
InChIInChI=1S/C11H19BrO/c1-2-3-4-7-10-13-11-8-5-6-9-12/h2-4,7H,5-6,8-11H2,1H3/b3-2+,7-4+
InChIKeyXESGVCVMBFCBAR-AOGGBPEJSA-N
XLogP3.70
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 ≤ 53.70
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

2-bromo-6-[(2E,4E)-hexa-2,4-dienoxy]hex-1-ene
CID 13113517
1-bromo-6-[(3E)-penta-1,3-dien-3-yl]oxyhexane
CID 58983724
1-bromo-5-[(3Z)-penta-1,3-dien-3-yl]oxypentane
CID 58983776
1-Bromo-6-penta-1,3-dien-3-yloxyhexane
CID 72480855
1-Bromo-5-penta-1,3-dien-3-yloxypentane
CID 72480874
2-Bromo-6-hexa-2,4-dienoxyhex-1-ene
CID 73166004
1-Bromo-4-but-2-enoxybutane
CID 73184949
1-Bromo-6-but-2-enoxyhexane
CID 90917475
1-(3-Bromobut-2-enoxy)pentane
CID 91321671
1-(4-Bromobutoxy)hexa-2,4-diene
CID 139648536
(3E)-3-(5-bromopentoxymethyl)hexa-1,3,5-triene
CID 145507863
1-bromo-5-[(3E)-penta-1,3-dien-3-yl]oxypentane
CID 173495112

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene?
The IUPAC name of (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene (CID 155681789) is (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene.
What is the SMILES notation for (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene?
The canonical SMILES for (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene is C/C=C/C=C/COCCCCCBr.
What is the InChIKey of (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene?
The InChIKey is XESGVCVMBFCBAR-AOGGBPEJSA-N. The full InChI is InChI=1S/C11H19BrO/c1-2-3-4-7-10-13-11-8-5-6-9-12/h2-4,7H,5-6,8-11H2,1H3/b3-2+,7-4+.
What are the key properties of (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene?
(2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene has a molecular weight of 247.18 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(5-bromopentoxy)hexa-2,4-diene is sourced from PubChem (CID 155681789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).