4-propylcyclohepta-1,2,4-triene

C10H14 — CID 143613621

IUPAC4-propylcyclohepta-1,2,4-triene
SMILESCCCC1=CCCC=C=C1
InChIInChI=1S/C10H14/c1-2-7-10-8-5-3-4-6-9-10/h3,8-9H,2,4,6-7H2,1H3
InChIKeyPHGPLPSSDQERMN-UHFFFAOYSA-N
MW134.22 g/mol
LogP3.22
Rot. Bonds2

About 4-propylcyclohepta-1,2,4-triene

4-propylcyclohepta-1,2,4-triene (PubChem CID 143613621) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is 4-propylcyclohepta-1,2,4-triene.

Molecular Properties

Compound Name4-propylcyclohepta-1,2,4-triene
PubChem CID143613621
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Name4-propylcyclohepta-1,2,4-triene
SMILESCCCC1=CCCC=C=C1
InChIInChI=1S/C10H14/c1-2-7-10-8-5-3-4-6-9-10/h3,8-9H,2,4,6-7H2,1H3
InChIKeyPHGPLPSSDQERMN-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-propylcyclohepta-1,2,4-triene?
The IUPAC name of 4-propylcyclohepta-1,2,4-triene (CID 143613621) is 4-propylcyclohepta-1,2,4-triene.
What is the SMILES notation for 4-propylcyclohepta-1,2,4-triene?
The canonical SMILES for 4-propylcyclohepta-1,2,4-triene is CCCC1=CCCC=C=C1.
What is the InChIKey of 4-propylcyclohepta-1,2,4-triene?
The InChIKey is PHGPLPSSDQERMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-2-7-10-8-5-3-4-6-9-10/h3,8-9H,2,4,6-7H2,1H3.
What are the key properties of 4-propylcyclohepta-1,2,4-triene?
4-propylcyclohepta-1,2,4-triene has a molecular weight of 134.22 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylcyclohepta-1,2,4-triene is sourced from PubChem (CID 143613621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).