3-methylcyclododecane-1,2-dione

C13H22O2 — CID 12995105

IUPAC3-methylcyclododecane-1,2-dione
SMILESCC1CCCCCCCCCC(=O)C1=O
InChIInChI=1S/C13H22O2/c1-11-9-7-5-3-2-4-6-8-10-12(14)13(11)15/h11H,2-10H2,1H3
InChIKeyGLTSVUPKDURQBL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.29
Rot. Bonds

About 3-methylcyclododecane-1,2-dione

3-methylcyclododecane-1,2-dione (PubChem CID 12995105) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methylcyclododecane-1,2-dione.

Molecular Properties

Compound Name3-methylcyclododecane-1,2-dione
PubChem CID12995105
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-methylcyclododecane-1,2-dione
SMILESCC1CCCCCCCCCC(=O)C1=O
InChIInChI=1S/C13H22O2/c1-11-9-7-5-3-2-4-6-8-10-12(14)13(11)15/h11H,2-10H2,1H3
InChIKeyGLTSVUPKDURQBL-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclododecane-1,2-dione?
The IUPAC name of 3-methylcyclododecane-1,2-dione (CID 12995105) is 3-methylcyclododecane-1,2-dione.
What is the SMILES notation for 3-methylcyclododecane-1,2-dione?
The canonical SMILES for 3-methylcyclododecane-1,2-dione is CC1CCCCCCCCCC(=O)C1=O.
What is the InChIKey of 3-methylcyclododecane-1,2-dione?
The InChIKey is GLTSVUPKDURQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11-9-7-5-3-2-4-6-8-10-12(14)13(11)15/h11H,2-10H2,1H3.
What are the key properties of 3-methylcyclododecane-1,2-dione?
3-methylcyclododecane-1,2-dione has a molecular weight of 210.32 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclododecane-1,2-dione is sourced from PubChem (CID 12995105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).