1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene

C20H28 — CID 145083384

IUPAC1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene
SMILESC=C(/C(C)=C\C(C)=C(C)C)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H28/c1-14(2)15(3)12-16(4)17(5)18-10-9-11-19(13-18)20(6,7)8/h9-13H,5H2,1-4,6-8H3/b16-12-
InChIKeySRHGOODAJBTYJR-VBKFSLOCSA-N
MW268.44 g/mol
LogP6.30
Rot. Bonds3

About 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene

1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene (PubChem CID 145083384) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene.

Molecular Properties

Compound Name1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene
PubChem CID145083384
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene
SMILESC=C(/C(C)=C\C(C)=C(C)C)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H28/c1-14(2)15(3)12-16(4)17(5)18-10-9-11-19(13-18)20(6,7)8/h9-13H,5H2,1-4,6-8H3/b16-12-
InChIKeySRHGOODAJBTYJR-VBKFSLOCSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 56.30
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-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene?
The IUPAC name of 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene (CID 145083384) is 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene.
What is the SMILES notation for 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene?
The canonical SMILES for 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene is C=C(/C(C)=C\C(C)=C(C)C)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene?
The InChIKey is SRHGOODAJBTYJR-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H28/c1-14(2)15(3)12-16(4)17(5)18-10-9-11-19(13-18)20(6,7)8/h9-13H,5H2,1-4,6-8H3/b16-12-.
What are the key properties of 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene?
1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene has a molecular weight of 268.44 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3Z)-3,5,6-trimethylhepta-1,3,5-trien-2-yl]benzene is sourced from PubChem (CID 145083384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).