2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene

C12H16 — CID 143422229

IUPAC2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene
SMILESC=C/C=C\C1=CCC(C)C=C1C
InChIInChI=1S/C12H16/c1-4-5-6-12-8-7-10(2)9-11(12)3/h4-6,8-10H,1,7H2,2-3H3/b6-5-
InChIKeyBKTNQAIBMQVUFT-WAYWQWQTSA-N
MW160.26 g/mol
LogP3.64
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene

2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene (PubChem CID 143422229) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene
PubChem CID143422229
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene
SMILESC=C/C=C\C1=CCC(C)C=C1C
InChIInChI=1S/C12H16/c1-4-5-6-12-8-7-10(2)9-11(12)3/h4-6,8-10H,1,7H2,2-3H3/b6-5-
InChIKeyBKTNQAIBMQVUFT-WAYWQWQTSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-buta-1,3-dienyl]-3,5-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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene (CID 143422229) is 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene is C=C/C=C\C1=CCC(C)C=C1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene?
The InChIKey is BKTNQAIBMQVUFT-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H16/c1-4-5-6-12-8-7-10(2)9-11(12)3/h4-6,8-10H,1,7H2,2-3H3/b6-5-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene?
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene has a molecular weight of 160.26 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 143422229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).