1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene

C13H22 — CID 123914106

IUPAC1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene
SMILESCCC1=CC(C)=CC(C)C(CC)C1
InChIInChI=1S/C13H22/c1-5-12-8-10(3)7-11(4)13(6-2)9-12/h7-8,11,13H,5-6,9H2,1-4H3
InChIKeyHKKIQDTZLKHWHE-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds2

About 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene

1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene (PubChem CID 123914106) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene
PubChem CID123914106
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene
SMILESCCC1=CC(C)=CC(C)C(CC)C1
InChIInChI=1S/C13H22/c1-5-12-8-10(3)7-11(4)13(6-2)9-12/h7-8,11,13H,5-6,9H2,1-4H3
InChIKeyHKKIQDTZLKHWHE-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene?
The IUPAC name of 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene (CID 123914106) is 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene.
What is the SMILES notation for 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene?
The canonical SMILES for 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene is CCC1=CC(C)=CC(C)C(CC)C1.
What is the InChIKey of 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene?
The InChIKey is HKKIQDTZLKHWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-5-12-8-10(3)7-11(4)13(6-2)9-12/h7-8,11,13H,5-6,9H2,1-4H3.
What are the key properties of 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene?
1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diethyl-3,5-dimethylcyclohepta-1,3-diene is sourced from PubChem (CID 123914106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).