1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene

C18H20 — CID 143924136

IUPAC1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene
SMILESC=C/C=C(C=C)/C(=C/C(=C)C)c1ccccc1C
InChIInChI=1S/C18H20/c1-6-10-16(7-2)18(13-14(3)4)17-12-9-8-11-15(17)5/h6-13H,1-3H2,4-5H3/b16-10+,18-13-
InChIKeyMCEPFCLEHRVFQX-FHKCCDTASA-N
MW236.36 g/mol
LogP5.25
Rot. Bonds5

About 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene

1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene (PubChem CID 143924136) has the molecular formula C18H20 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene
PubChem CID143924136
Molecular FormulaC18H20
Molecular Weight236.36 g/mol
Exact Mass236.16
IUPAC Name1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene
SMILESC=C/C=C(C=C)/C(=C/C(=C)C)c1ccccc1C
InChIInChI=1S/C18H20/c1-6-10-16(7-2)18(13-14(3)4)17-12-9-8-11-15(17)5/h6-13H,1-3H2,4-5H3/b16-10+,18-13-
InChIKeyMCEPFCLEHRVFQX-FHKCCDTASA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.36
LogP ≤ 55.25
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-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene?
The IUPAC name of 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene (CID 143924136) is 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene.
What is the SMILES notation for 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene?
The canonical SMILES for 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene is C=C/C=C(C=C)/C(=C/C(=C)C)c1ccccc1C.
What is the InChIKey of 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene?
The InChIKey is MCEPFCLEHRVFQX-FHKCCDTASA-N. The full InChI is InChI=1S/C18H20/c1-6-10-16(7-2)18(13-14(3)4)17-12-9-8-11-15(17)5/h6-13H,1-3H2,4-5H3/b16-10+,18-13-.
What are the key properties of 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene?
1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene has a molecular weight of 236.36 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-ethenyl-2-methylocta-1,3,5,7-tetraen-4-yl]-2-methylbenzene is sourced from PubChem (CID 143924136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).