1-ethylcyclohexa-1,3-diene

C8H12 — CID 14290322

IUPAC1-ethylcyclohexa-1,3-diene
SMILESCCC1=CC=CCC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3
InChIKeyWZMQOSYJAAMGTB-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.67
Rot. Bonds1

About 1-ethylcyclohexa-1,3-diene

1-ethylcyclohexa-1,3-diene (PubChem CID 14290322) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethylcyclohexa-1,3-diene
PubChem CID14290322
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1-ethylcyclohexa-1,3-diene
SMILESCCC1=CC=CCC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3
InChIKeyWZMQOSYJAAMGTB-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethylcyclohexa-1,3-diene?
The IUPAC name of 1-ethylcyclohexa-1,3-diene (CID 14290322) is 1-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-ethylcyclohexa-1,3-diene?
The canonical SMILES for 1-ethylcyclohexa-1,3-diene is CCC1=CC=CCC1.
What is the InChIKey of 1-ethylcyclohexa-1,3-diene?
The InChIKey is WZMQOSYJAAMGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 1-ethylcyclohexa-1,3-diene?
1-ethylcyclohexa-1,3-diene has a molecular weight of 108.18 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 14290322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).