2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene

C13H20 — CID 6430908

IUPAC2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESC=C/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,9H,1,7-8,10H2,2-4H3/b9-6+
InChIKeyBWPHCNAZKLXPHW-RMKNXTFCSA-N
MW176.30 g/mol
LogP4.26
Rot. Bonds2

About 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene

2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 6430908) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID6430908
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESC=C/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,9H,1,7-8,10H2,2-4H3/b9-6+
InChIKeyBWPHCNAZKLXPHW-RMKNXTFCSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene (CID 6430908) is 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene is C=C/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is BWPHCNAZKLXPHW-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,9H,1,7-8,10H2,2-4H3/b9-6+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 176.30 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 6430908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).