(4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne

C12H17Br — CID 15357969

IUPAC(4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne
SMILESC=C(Br)C/C(=C/CCC#CC)CC
InChIInChI=1S/C12H17Br/c1-4-6-7-8-9-12(5-2)10-11(3)13/h9H,3,5,7-8,10H2,1-2H3/b12-9+
InChIKeyBRENCTXWKWLHDT-FMIVXFBMSA-N
MW241.17 g/mol
LogP4.43
Rot. Bonds5

About (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne

(4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne (PubChem CID 15357969) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne.

Molecular Properties

Compound Name(4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne
PubChem CID15357969
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name(4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne
SMILESC=C(Br)C/C(=C/CCC#CC)CC
InChIInChI=1S/C12H17Br/c1-4-6-7-8-9-12(5-2)10-11(3)13/h9H,3,5,7-8,10H2,1-2H3/b12-9+
InChIKeyBRENCTXWKWLHDT-FMIVXFBMSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(5Z)-3,5-diethylocta-2,5-diene
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N-(2-bromoprop-2-enyl)-N-pent-3-ynylacetamide
CID 15815849
CID 160738602
CID 160738602
7-ethyl-3-methylidenenona-1,6-diene
CID 167443276
5-ethylnona-1,5-diene
CID 54516473
(2Z)-4-bromo-2-(bromomethylidene)pent-4-en-1-ol
CID 10777426
cobalt;hept-2-yne
CID 174831630
trideca-2,8-diyne
CID 90921383
8-bromo-2-methyloct-2-en-6-yne
CID 11745679
(4Z)-7-ethyl-4-ethylidenenona-1,6-diene
CID 59970612

Frequently Asked Questions

What is the IUPAC name of (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne?
The IUPAC name of (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne (CID 15357969) is (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne.
What is the SMILES notation for (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne?
The canonical SMILES for (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne is C=C(Br)C/C(=C/CCC#CC)CC.
What is the InChIKey of (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne?
The InChIKey is BRENCTXWKWLHDT-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H17Br/c1-4-6-7-8-9-12(5-2)10-11(3)13/h9H,3,5,7-8,10H2,1-2H3/b12-9+.
What are the key properties of (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne?
(4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne has a molecular weight of 241.17 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-bromo-4-ethyldeca-1,4-dien-8-yne is sourced from PubChem (CID 15357969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).