4,8,8-trimethylcyclooct-3-en-1-one

C11H18O — CID 130029002

IUPAC4,8,8-trimethylcyclooct-3-en-1-one
SMILESCC1=CCC(=O)C(C)(C)CCC1
InChIInChI=1S/C11H18O/c1-9-5-4-8-11(2,3)10(12)7-6-9/h6H,4-5,7-8H2,1-3H3
InChIKeyRFMQZHRTXWAJLX-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.10
Rot. Bonds

About 4,8,8-trimethylcyclooct-3-en-1-one

4,8,8-trimethylcyclooct-3-en-1-one (PubChem CID 130029002) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 4,8,8-trimethylcyclooct-3-en-1-one.

Molecular Properties

Compound Name4,8,8-trimethylcyclooct-3-en-1-one
PubChem CID130029002
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name4,8,8-trimethylcyclooct-3-en-1-one
SMILESCC1=CCC(=O)C(C)(C)CCC1
InChIInChI=1S/C11H18O/c1-9-5-4-8-11(2,3)10(12)7-6-9/h6H,4-5,7-8H2,1-3H3
InChIKeyRFMQZHRTXWAJLX-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,8,8-trimethylcyclooct-3-en-1-one?
The IUPAC name of 4,8,8-trimethylcyclooct-3-en-1-one (CID 130029002) is 4,8,8-trimethylcyclooct-3-en-1-one.
What is the SMILES notation for 4,8,8-trimethylcyclooct-3-en-1-one?
The canonical SMILES for 4,8,8-trimethylcyclooct-3-en-1-one is CC1=CCC(=O)C(C)(C)CCC1.
What is the InChIKey of 4,8,8-trimethylcyclooct-3-en-1-one?
The InChIKey is RFMQZHRTXWAJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-9-5-4-8-11(2,3)10(12)7-6-9/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 4,8,8-trimethylcyclooct-3-en-1-one?
4,8,8-trimethylcyclooct-3-en-1-one has a molecular weight of 166.26 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8-trimethylcyclooct-3-en-1-one is sourced from PubChem (CID 130029002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).