1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene

C16H18 — CID 123213362

IUPAC1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene
SMILESC=CC(C=C)=C(C=CC)c1ccccc1C
InChIInChI=1S/C16H18/c1-5-10-16(14(6-2)7-3)15-12-9-8-11-13(15)4/h5-12H,2-3H2,1,4H3
InChIKeyQXKCWRXZBOQHGB-UHFFFAOYSA-N
MW210.32 g/mol
LogP4.70
Rot. Bonds4

About 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene

1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene (PubChem CID 123213362) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene
PubChem CID123213362
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene
SMILESC=CC(C=C)=C(C=CC)c1ccccc1C
InChIInChI=1S/C16H18/c1-5-10-16(14(6-2)7-3)15-12-9-8-11-13(15)4/h5-12H,2-3H2,1,4H3
InChIKeyQXKCWRXZBOQHGB-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.70
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-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene?
The IUPAC name of 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene (CID 123213362) is 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene.
What is the SMILES notation for 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene?
The canonical SMILES for 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene is C=CC(C=C)=C(C=CC)c1ccccc1C.
What is the InChIKey of 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene?
The InChIKey is QXKCWRXZBOQHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18/c1-5-10-16(14(6-2)7-3)15-12-9-8-11-13(15)4/h5-12H,2-3H2,1,4H3.
What are the key properties of 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene?
1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene has a molecular weight of 210.32 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene is sourced from PubChem (CID 123213362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).