cyclohexa-1,4-diene;ethane;propane

C16H36 — CID 158923317

IUPACcyclohexa-1,4-diene;ethane;propane
SMILESC1=CCC=CC1.CC.CC.CCC.CCC
InChIInChI=1S/C6H8.2C3H8.2C2H6/c1-2-4-6-5-3-1;2*1-3-2;2*1-2/h1-2,5-6H,3-4H2;2*3H2,1-2H3;2*1-2H3
InChIKeyJICPOPFGKXARAP-UHFFFAOYSA-N
MW228.46 g/mol
LogP6.78
Rot. Bonds

About cyclohexa-1,4-diene;ethane;propane

cyclohexa-1,4-diene;ethane;propane (PubChem CID 158923317) has the molecular formula C16H36 and a molecular weight of 228.46 g/mol. Its IUPAC name is cyclohexa-1,4-diene;ethane;propane.

Molecular Properties

Compound Namecyclohexa-1,4-diene;ethane;propane
PubChem CID158923317
Molecular FormulaC16H36
Molecular Weight228.46 g/mol
Exact Mass228.28
IUPAC Namecyclohexa-1,4-diene;ethane;propane
SMILESC1=CCC=CC1.CC.CC.CCC.CCC
InChIInChI=1S/C6H8.2C3H8.2C2H6/c1-2-4-6-5-3-1;2*1-3-2;2*1-2/h1-2,5-6H,3-4H2;2*3H2,1-2H3;2*1-2H3
InChIKeyJICPOPFGKXARAP-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,4-diene;ethane;propane?
The IUPAC name of cyclohexa-1,4-diene;ethane;propane (CID 158923317) is cyclohexa-1,4-diene;ethane;propane.
What is the SMILES notation for cyclohexa-1,4-diene;ethane;propane?
The canonical SMILES for cyclohexa-1,4-diene;ethane;propane is C1=CCC=CC1.CC.CC.CCC.CCC.
What is the InChIKey of cyclohexa-1,4-diene;ethane;propane?
The InChIKey is JICPOPFGKXARAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8.2C3H8.2C2H6/c1-2-4-6-5-3-1;2*1-3-2;2*1-2/h1-2,5-6H,3-4H2;2*3H2,1-2H3;2*1-2H3.
What are the key properties of cyclohexa-1,4-diene;ethane;propane?
cyclohexa-1,4-diene;ethane;propane has a molecular weight of 228.46 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,4-diene;ethane;propane is sourced from PubChem (CID 158923317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).