1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene

C22H30 — CID 173037203

IUPAC1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene
SMILESC=CC1(C)C=CC=C(C)C1.C=Cc1ccccc1CCCC
InChIInChI=1S/C12H16.C10H14/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-4-10(3)7-5-6-9(2)8-10/h4,6-7,9-10H,2-3,5,8H2,1H3;4-7H,1,8H2,2-3H3
InChIKeyBKKAFOATXODTIH-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.76
Rot. Bonds5

About 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene

1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene (PubChem CID 173037203) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene
PubChem CID173037203
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene
SMILESC=CC1(C)C=CC=C(C)C1.C=Cc1ccccc1CCCC
InChIInChI=1S/C12H16.C10H14/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-4-10(3)7-5-6-9(2)8-10/h4,6-7,9-10H,2-3,5,8H2,1H3;4-7H,1,8H2,2-3H3
InChIKeyBKKAFOATXODTIH-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethenyl-1,5-dimethylcyclohexa-1,3-diene;1-ethenylnaphthalene
CID 173056594
5-ethenyl-1,5-dimethylcyclohexa-1,3-diene;hex-1-enylbenzene
CID 173037204
1-ethenyl-2-pentylbenzene
CID 22171756
acetonitrile;1-butyl-2-ethenylbenzene
CID 18674742
acetic acid;1-butyl-2-ethenylbenzene
CID 174903313
1-butyl-2-ethenylbenzene;1-butyl-4-ethenylbenzene
CID 158873338
1-butyl-2-prop-2-enylbenzene
CID 18786435
1-ethenyl-2-[5-(2-ethenylphenyl)pentyl]benzene
CID 22572053
1-butyl-2-chloro-3-ethenylbenzene
CID 174299293
1-butyl-2-ethenylbenzene;2-ethoxyacetic acid
CID 174381438
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
1-(7-bromoheptyl)-2-ethenylbenzene
CID 22468213

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene (CID 173037203) is 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene is C=CC1(C)C=CC=C(C)C1.C=Cc1ccccc1CCCC.
What is the InChIKey of 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene?
The InChIKey is BKKAFOATXODTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C10H14/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-4-10(3)7-5-6-9(2)8-10/h4,6-7,9-10H,2-3,5,8H2,1H3;4-7H,1,8H2,2-3H3.
What are the key properties of 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene?
1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene has a molecular weight of 294.48 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 173037203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).