(E)-1-bromotridec-2-en-4,7-diyne

C13H17Br — CID 14187581

IUPAC(E)-1-bromotridec-2-en-4,7-diyne
SMILESCCCCCC#CCC#C/C=C/CBr
InChIInChI=1S/C13H17Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-5,8,13H2,1H3/b12-11+
InChIKeyLFPPIKHXEALMIH-VAWYXSNFSA-N
MW253.18 g/mol
LogP3.91
Rot. Bonds4

About (E)-1-bromotridec-2-en-4,7-diyne

(E)-1-bromotridec-2-en-4,7-diyne (PubChem CID 14187581) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is (E)-1-bromotridec-2-en-4,7-diyne.

Molecular Properties

Compound Name(E)-1-bromotridec-2-en-4,7-diyne
PubChem CID14187581
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name(E)-1-bromotridec-2-en-4,7-diyne
SMILESCCCCCC#CCC#C/C=C/CBr
InChIInChI=1S/C13H17Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-5,8,13H2,1H3/b12-11+
InChIKeyLFPPIKHXEALMIH-VAWYXSNFSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane
CID 88752242
(E)-1-bromoundec-2-en-5-yne
CID 11287641
(E)-undec-3-en-5-yne
CID 5367449
icosa-5,8,11-triyne
CID 139696043
(Z)-heptadec-3-en-5-yne
CID 5367448
(Z)-heptadec-8-en-6-yne
CID 101260338
heptadeca-4,7,10-triyne
CID 171715223
henicosa-3,6,9-triyn-1-ol
CID 23255046
(E)-tridec-4-en-6-yn-1-ol
CID 15420486
undeca-2,5-diyn-1-amine
CID 19090953
(Z)-tetradec-6-en-4,8-diyn-1-ol
CID 100971906
1-bromodec-4-yne
CID 22621683

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromotridec-2-en-4,7-diyne?
The IUPAC name of (E)-1-bromotridec-2-en-4,7-diyne (CID 14187581) is (E)-1-bromotridec-2-en-4,7-diyne.
What is the SMILES notation for (E)-1-bromotridec-2-en-4,7-diyne?
The canonical SMILES for (E)-1-bromotridec-2-en-4,7-diyne is CCCCCC#CCC#C/C=C/CBr.
What is the InChIKey of (E)-1-bromotridec-2-en-4,7-diyne?
The InChIKey is LFPPIKHXEALMIH-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H17Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-5,8,13H2,1H3/b12-11+.
What are the key properties of (E)-1-bromotridec-2-en-4,7-diyne?
(E)-1-bromotridec-2-en-4,7-diyne has a molecular weight of 253.18 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromotridec-2-en-4,7-diyne is sourced from PubChem (CID 14187581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).