1-cyclohexa-2,4-dien-1-yl-4-methylbenzene

C13H14 — CID 13139021

IUPAC1-cyclohexa-2,4-dien-1-yl-4-methylbenzene
SMILESCc1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C13H14/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-5,7-10,12H,6H2,1H3
InChIKeyGTSRXNZEFGKQMA-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.59
Rot. Bonds1

About 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene

1-cyclohexa-2,4-dien-1-yl-4-methylbenzene (PubChem CID 13139021) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-4-methylbenzene
PubChem CID13139021
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-cyclohexa-2,4-dien-1-yl-4-methylbenzene
SMILESCc1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C13H14/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-5,7-10,12H,6H2,1H3
InChIKeyGTSRXNZEFGKQMA-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene (CID 13139021) is 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene is Cc1ccc(C2C=CC=CC2)cc1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene?
The InChIKey is GTSRXNZEFGKQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-5,7-10,12H,6H2,1H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene?
1-cyclohexa-2,4-dien-1-yl-4-methylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-4-methylbenzene is sourced from PubChem (CID 13139021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).