5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene

C12H15Br — CID 151931819

IUPAC5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene
SMILESC#CC1(Br)C=CC(CCCC)=CC1
InChIInChI=1S/C12H15Br/c1-3-5-6-11-7-9-12(13,4-2)10-8-11/h2,7-9H,3,5-6,10H2,1H3
InChIKeySYYKCFBWTUNHHL-UHFFFAOYSA-N
MW239.16 g/mol
LogP3.83
Rot. Bonds3

About 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene

5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene (PubChem CID 151931819) has the molecular formula C12H15Br and a molecular weight of 239.16 g/mol. Its IUPAC name is 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene
PubChem CID151931819
Molecular FormulaC12H15Br
Molecular Weight239.16 g/mol
Exact Mass238.04
IUPAC Name5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene
SMILESC#CC1(Br)C=CC(CCCC)=CC1
InChIInChI=1S/C12H15Br/c1-3-5-6-11-7-9-12(13,4-2)10-8-11/h2,7-9H,3,5-6,10H2,1H3
InChIKeySYYKCFBWTUNHHL-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 53.83
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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Related Compounds

2,5-dibutyl-5-methylcyclohexa-1,3-diene
CID 90832569
2,5-dibutyl-5-ethenylcyclohexa-1,3-diene
CID 141421761
2-heptadecylcyclopenta-1,3-diene
CID 91156945
1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
CID 139979030
2,6,6-tributylcyclohexa-1,3-diene
CID 152708300
ethane;2-propylcyclopenta-1,3-diene
CID 142052577
[4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine
CID 142705312
5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 162538886
2-hexoxy-5,5-dimethoxycyclohexa-1,3-diene
CID 174365510
5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene
CID 150457207
(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11119906
4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide
CID 141380940

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene (CID 151931819) is 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene is C#CC1(Br)C=CC(CCCC)=CC1.
What is the InChIKey of 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene?
The InChIKey is SYYKCFBWTUNHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br/c1-3-5-6-11-7-9-12(13,4-2)10-8-11/h2,7-9H,3,5-6,10H2,1H3.
What are the key properties of 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene?
5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene has a molecular weight of 239.16 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene is sourced from PubChem (CID 151931819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).