1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane

C17H26 — CID 145367667

IUPAC1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane
SMILESC=C(C)/C(C)=C/c1cc(C)c(C)cc1C.CC
InChIInChI=1S/C15H20.C2H6/c1-10(2)11(3)8-15-9-13(5)12(4)7-14(15)6;1-2/h7-9H,1H2,2-6H3;1-2H3/b11-8+;
InChIKeySOTNJJSFRLXRCR-YGCVIUNWSA-N
MW230.39 g/mol
LogP5.62
Rot. Bonds2

About 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane

1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane (PubChem CID 145367667) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane.

Molecular Properties

Compound Name1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane
PubChem CID145367667
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane
SMILESC=C(C)/C(C)=C/c1cc(C)c(C)cc1C.CC
InChIInChI=1S/C15H20.C2H6/c1-10(2)11(3)8-15-9-13(5)12(4)7-14(15)6;1-2/h7-9H,1H2,2-6H3;1-2H3/b11-8+;
InChIKeySOTNJJSFRLXRCR-YGCVIUNWSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.62
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 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane?
The IUPAC name of 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane (CID 145367667) is 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane.
What is the SMILES notation for 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane?
The canonical SMILES for 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane is C=C(C)/C(C)=C/c1cc(C)c(C)cc1C.CC.
What is the InChIKey of 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane?
The InChIKey is SOTNJJSFRLXRCR-YGCVIUNWSA-N. The full InChI is InChI=1S/C15H20.C2H6/c1-10(2)11(3)8-15-9-13(5)12(4)7-14(15)6;1-2/h7-9H,1H2,2-6H3;1-2H3/b11-8+;.
What are the key properties of 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane?
1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane has a molecular weight of 230.39 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane is sourced from PubChem (CID 145367667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).