(5E)-7-bromohepta-1,5-dien-3-yne

C7H7Br — CID 91999239

IUPAC(5E)-7-bromohepta-1,5-dien-3-yne
SMILESC=CC#C/C=C/CBr
InChIInChI=1S/C7H7Br/c1-2-3-4-5-6-7-8/h2,5-6H,1,7H2/b6-5+
InChIKeyLEXFTDJVSRFBLN-AATRIKPKSA-N
MW171.04 g/mol
LogP2.13
Rot. Bonds1

About (5E)-7-bromohepta-1,5-dien-3-yne

(5E)-7-bromohepta-1,5-dien-3-yne (PubChem CID 91999239) has the molecular formula C7H7Br and a molecular weight of 171.04 g/mol. Its IUPAC name is (5E)-7-bromohepta-1,5-dien-3-yne.

Molecular Properties

Compound Name(5E)-7-bromohepta-1,5-dien-3-yne
PubChem CID91999239
Molecular FormulaC7H7Br
Molecular Weight171.04 g/mol
Exact Mass169.97
IUPAC Name(5E)-7-bromohepta-1,5-dien-3-yne
SMILESC=CC#C/C=C/CBr
InChIInChI=1S/C7H7Br/c1-2-3-4-5-6-7-8/h2,5-6H,1,7H2/b6-5+
InChIKeyLEXFTDJVSRFBLN-AATRIKPKSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.04
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-bromohepta-1,5-dien-3-yne?
The IUPAC name of (5E)-7-bromohepta-1,5-dien-3-yne (CID 91999239) is (5E)-7-bromohepta-1,5-dien-3-yne.
What is the SMILES notation for (5E)-7-bromohepta-1,5-dien-3-yne?
The canonical SMILES for (5E)-7-bromohepta-1,5-dien-3-yne is C=CC#C/C=C/CBr.
What is the InChIKey of (5E)-7-bromohepta-1,5-dien-3-yne?
The InChIKey is LEXFTDJVSRFBLN-AATRIKPKSA-N. The full InChI is InChI=1S/C7H7Br/c1-2-3-4-5-6-7-8/h2,5-6H,1,7H2/b6-5+.
What are the key properties of (5E)-7-bromohepta-1,5-dien-3-yne?
(5E)-7-bromohepta-1,5-dien-3-yne has a molecular weight of 171.04 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-bromohepta-1,5-dien-3-yne is sourced from PubChem (CID 91999239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).