1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene

C14H16 — CID 144614212

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene
SMILESC=C/C=C\C=C(/C)c1cccc(C)c1
InChIInChI=1S/C14H16/c1-4-5-6-9-13(3)14-10-7-8-12(2)11-14/h4-11H,1H2,2-3H3/b6-5-,13-9+
InChIKeyWBNQLROULXOMFW-PWYSQUBCSA-N
MW184.28 g/mol
LogP4.14
Rot. Bonds3

About 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene

1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene (PubChem CID 144614212) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene
PubChem CID144614212
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene
SMILESC=C/C=C\C=C(/C)c1cccc(C)c1
InChIInChI=1S/C14H16/c1-4-5-6-9-13(3)14-10-7-8-12(2)11-14/h4-11H,1H2,2-3H3/b6-5-,13-9+
InChIKeyWBNQLROULXOMFW-PWYSQUBCSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 54.14
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-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene (CID 144614212) is 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene is C=C/C=C\C=C(/C)c1cccc(C)c1.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene?
The InChIKey is WBNQLROULXOMFW-PWYSQUBCSA-N. The full InChI is InChI=1S/C14H16/c1-4-5-6-9-13(3)14-10-7-8-12(2)11-14/h4-11H,1H2,2-3H3/b6-5-,13-9+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene?
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene has a molecular weight of 184.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene is sourced from PubChem (CID 144614212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).