2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione

C14H22O2 — CID 557673

IUPAC2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione
SMILESC=C(C)C1CC(=O)C(C)(C)CCC(=O)C1C
InChIInChI=1S/C14H22O2/c1-9(2)11-8-13(16)14(4,5)7-6-12(15)10(11)3/h10-11H,1,6-8H2,2-5H3
InChIKeyJOEMKIYRJPZUSQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.16
Rot. Bonds1

About 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione

2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione (PubChem CID 557673) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione.

Molecular Properties

Compound Name2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione
PubChem CID557673
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione
SMILESC=C(C)C1CC(=O)C(C)(C)CCC(=O)C1C
InChIInChI=1S/C14H22O2/c1-9(2)11-8-13(16)14(4,5)7-6-12(15)10(11)3/h10-11H,1,6-8H2,2-5H3
InChIKeyJOEMKIYRJPZUSQ-UHFFFAOYSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione?
The IUPAC name of 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione (CID 557673) is 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione.
What is the SMILES notation for 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione?
The canonical SMILES for 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione is C=C(C)C1CC(=O)C(C)(C)CCC(=O)C1C.
What is the InChIKey of 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione?
The InChIKey is JOEMKIYRJPZUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)11-8-13(16)14(4,5)7-6-12(15)10(11)3/h10-11H,1,6-8H2,2-5H3.
What are the key properties of 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione?
2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione has a molecular weight of 222.33 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-7-prop-1-en-2-ylcyclooctane-1,5-dione is sourced from PubChem (CID 557673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).