2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene

C13H16 — CID 20585933

IUPAC2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene
SMILESC=C/C=C/c1c(C)ccc(C)c1C
InChIInChI=1S/C13H16/c1-5-6-7-13-11(3)9-8-10(2)12(13)4/h5-9H,1H2,2-4H3/b7-6+
InChIKeyCBIAGJZZVUQDOC-VOTSOKGWSA-N
MW172.27 g/mol
LogP3.81
Rot. Bonds2

About 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene

2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene (PubChem CID 20585933) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene
PubChem CID20585933
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene
SMILESC=C/C=C/c1c(C)ccc(C)c1C
InChIInChI=1S/C13H16/c1-5-6-7-13-11(3)9-8-10(2)12(13)4/h5-9H,1H2,2-4H3/b7-6+
InChIKeyCBIAGJZZVUQDOC-VOTSOKGWSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.81
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]-1,3,4-trimethylbenzene?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene (CID 20585933) is 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene is C=C/C=C/c1c(C)ccc(C)c1C.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene?
The InChIKey is CBIAGJZZVUQDOC-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16/c1-5-6-7-13-11(3)9-8-10(2)12(13)4/h5-9H,1H2,2-4H3/b7-6+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene?
2-[(1E)-buta-1,3-dienyl]-1,3,4-trimethylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.81, 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]-1,3,4-trimethylbenzene is sourced from PubChem (CID 20585933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).