2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene

C13H16 — CID 173241187

IUPAC2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene
SMILESC1=CCC=C(C2=CCCCC2)C=C1
InChIInChI=1S/C13H16/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h1-2,4,8-10H,3,5-7,11H2
InChIKeyDTUYITPAVHACMZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.93
Rot. Bonds1

About 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene

2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene (PubChem CID 173241187) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene
PubChem CID173241187
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene
SMILESC1=CCC=C(C2=CCCCC2)C=C1
InChIInChI=1S/C13H16/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h1-2,4,8-10H,3,5-7,11H2
InChIKeyDTUYITPAVHACMZ-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene (CID 173241187) is 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene is C1=CCC=C(C2=CCCCC2)C=C1.
What is the InChIKey of 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene?
The InChIKey is DTUYITPAVHACMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h1-2,4,8-10H,3,5-7,11H2.
What are the key properties of 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene?
2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene has a molecular weight of 172.27 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 173241187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).