1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene

C16H22 — CID 178078822

IUPAC1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
SMILESC=C(/C=C(\C)CC)c1ccc(C)c(C)c1C
InChIInChI=1S/C16H22/c1-7-11(2)10-13(4)16-9-8-12(3)14(5)15(16)6/h8-10H,4,7H2,1-3,5-6H3/b11-10+
InChIKeyARGXSTNKGZZWCO-ZHACJKMWSA-N
MW214.35 g/mol
LogP4.98
Rot. Bonds3

About 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene

1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene (PubChem CID 178078822) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
PubChem CID178078822
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
SMILESC=C(/C=C(\C)CC)c1ccc(C)c(C)c1C
InChIInChI=1S/C16H22/c1-7-11(2)10-13(4)16-9-8-12(3)14(5)15(16)6/h8-10H,4,7H2,1-3,5-6H3/b11-10+
InChIKeyARGXSTNKGZZWCO-ZHACJKMWSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.98
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 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
The IUPAC name of 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene (CID 178078822) is 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene.
What is the SMILES notation for 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
The canonical SMILES for 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene is C=C(/C=C(\C)CC)c1ccc(C)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
The InChIKey is ARGXSTNKGZZWCO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22/c1-7-11(2)10-13(4)16-9-8-12(3)14(5)15(16)6/h8-10H,4,7H2,1-3,5-6H3/b11-10+.
What are the key properties of 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene has a molecular weight of 214.35 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene is sourced from PubChem (CID 178078822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).