(3E)-1-bromoocta-3,7-dien-1-yne

C8H9Br — CID 11116726

IUPAC(3E)-1-bromoocta-3,7-dien-1-yne
SMILESC=CCC/C=C/C#CBr
InChIInChI=1S/C8H9Br/c1-2-3-4-5-6-7-8-9/h2,5-6H,1,3-4H2/b6-5+
InChIKeyKMHNERKCAOBCSX-AATRIKPKSA-N
MW185.06 g/mol
LogP2.86
Rot. Bonds3

About (3E)-1-bromoocta-3,7-dien-1-yne

(3E)-1-bromoocta-3,7-dien-1-yne (PubChem CID 11116726) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is (3E)-1-bromoocta-3,7-dien-1-yne.

Molecular Properties

Compound Name(3E)-1-bromoocta-3,7-dien-1-yne
PubChem CID11116726
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name(3E)-1-bromoocta-3,7-dien-1-yne
SMILESC=CCC/C=C/C#CBr
InChIInChI=1S/C8H9Br/c1-2-3-4-5-6-7-8-9/h2,5-6H,1,3-4H2/b6-5+
InChIKeyKMHNERKCAOBCSX-AATRIKPKSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.86
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

(5E)-deca-1,5,9-triene
CID 5362636
(2E,7E)-dodeca-2,7,11-trienenitrile
CID 101282338
N'-heptadeca-12,16-dien-10-ynyl-N,N,N'-trimethylethane-1,2-diamine
CID 163107415
1-fluorohexa-1,5-diene
CID 154126554
(5E)-nona-1,5-diene
CID 6429608
(5Z,9E)-dodeca-1,5,9-triene
CID 173147853
ethane;(5Z)-hepta-1,5-diene;hydrochloride
CID 143911102
ethene;octa-1,5-diene
CID 175164046
(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one
CID 19801350
9-iodonona-1,5-diene
CID 163737903
(1E)-1-methylsulfanylhexa-1,5-diene
CID 101001701
(5E)-7-bromohepta-1,5-dien-3-yne
CID 91999239

Frequently Asked Questions

What is the IUPAC name of (3E)-1-bromoocta-3,7-dien-1-yne?
The IUPAC name of (3E)-1-bromoocta-3,7-dien-1-yne (CID 11116726) is (3E)-1-bromoocta-3,7-dien-1-yne.
What is the SMILES notation for (3E)-1-bromoocta-3,7-dien-1-yne?
The canonical SMILES for (3E)-1-bromoocta-3,7-dien-1-yne is C=CCC/C=C/C#CBr.
What is the InChIKey of (3E)-1-bromoocta-3,7-dien-1-yne?
The InChIKey is KMHNERKCAOBCSX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H9Br/c1-2-3-4-5-6-7-8-9/h2,5-6H,1,3-4H2/b6-5+.
What are the key properties of (3E)-1-bromoocta-3,7-dien-1-yne?
(3E)-1-bromoocta-3,7-dien-1-yne has a molecular weight of 185.06 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-bromoocta-3,7-dien-1-yne is sourced from PubChem (CID 11116726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).