6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one

C15H22O2 — CID 73124146

IUPAC6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
SMILESCC1=CCCC(CO)=CCC(C)(C)C=CC1=O
InChIInChI=1S/C15H22O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10,16H,4,6,9,11H2,1-3H3
InChIKeyIZKAIJSKFKIFNZ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.19
Rot. Bonds1

About 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one

6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one (PubChem CID 73124146) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
PubChem CID73124146
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
SMILESCC1=CCCC(CO)=CCC(C)(C)C=CC1=O
InChIInChI=1S/C15H22O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10,16H,4,6,9,11H2,1-3H3
InChIKeyIZKAIJSKFKIFNZ-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
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 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
The IUPAC name of 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one (CID 73124146) is 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
The canonical SMILES for 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one is CC1=CCCC(CO)=CCC(C)(C)C=CC1=O.
What is the InChIKey of 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
The InChIKey is IZKAIJSKFKIFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10,16H,4,6,9,11H2,1-3H3.
What are the key properties of 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one?
6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one is sourced from PubChem (CID 73124146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).