1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane

C19H28 — CID 144660459

IUPAC1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane
SMILESC=C(C)C/C(C)=C(\C=C/C)c1ccccc1C.CC
InChIInChI=1S/C17H22.C2H6/c1-6-9-16(15(5)12-13(2)3)17-11-8-7-10-14(17)4;1-2/h6-11H,2,12H2,1,3-5H3;1-2H3/b9-6-,16-15+;
InChIKeyBHLVNKFPNCVTOU-HCSDVFTNSA-N
MW256.43 g/mol
LogP6.34
Rot. Bonds4

About 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane

1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane (PubChem CID 144660459) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane.

Molecular Properties

Compound Name1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane
PubChem CID144660459
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane
SMILESC=C(C)C/C(C)=C(\C=C/C)c1ccccc1C.CC
InChIInChI=1S/C17H22.C2H6/c1-6-9-16(15(5)12-13(2)3)17-11-8-7-10-14(17)4;1-2/h6-11H,2,12H2,1,3-5H3;1-2H3/b9-6-,16-15+;
InChIKeyBHLVNKFPNCVTOU-HCSDVFTNSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane?
The IUPAC name of 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane (CID 144660459) is 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane.
What is the SMILES notation for 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane?
The canonical SMILES for 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane is C=C(C)C/C(C)=C(\C=C/C)c1ccccc1C.CC.
What is the InChIKey of 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane?
The InChIKey is BHLVNKFPNCVTOU-HCSDVFTNSA-N. The full InChI is InChI=1S/C17H22.C2H6/c1-6-9-16(15(5)12-13(2)3)17-11-8-7-10-14(17)4;1-2/h6-11H,2,12H2,1,3-5H3;1-2H3/b9-6-,16-15+;.
What are the key properties of 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane?
1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane has a molecular weight of 256.43 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E)-5,7-dimethylocta-2,4,7-trien-4-yl]-2-methylbenzene;ethane is sourced from PubChem (CID 144660459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).