2-methylcyclododeca-4,8-dien-1-one

C13H20O — CID 123493270

IUPAC2-methylcyclododeca-4,8-dien-1-one
SMILESCC1CC=CCCC=CCCCC1=O
InChIInChI=1S/C13H20O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h3,5-6,8,12H,2,4,7,9-11H2,1H3
InChIKeyUBAJJFZCIDARAB-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds

About 2-methylcyclododeca-4,8-dien-1-one

2-methylcyclododeca-4,8-dien-1-one (PubChem CID 123493270) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-methylcyclododeca-4,8-dien-1-one.

Molecular Properties

Compound Name2-methylcyclododeca-4,8-dien-1-one
PubChem CID123493270
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-methylcyclododeca-4,8-dien-1-one
SMILESCC1CC=CCCC=CCCCC1=O
InChIInChI=1S/C13H20O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h3,5-6,8,12H,2,4,7,9-11H2,1H3
InChIKeyUBAJJFZCIDARAB-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
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 2-methylcyclododeca-4,8-dien-1-one?
The IUPAC name of 2-methylcyclododeca-4,8-dien-1-one (CID 123493270) is 2-methylcyclododeca-4,8-dien-1-one.
What is the SMILES notation for 2-methylcyclododeca-4,8-dien-1-one?
The canonical SMILES for 2-methylcyclododeca-4,8-dien-1-one is CC1CC=CCCC=CCCCC1=O.
What is the InChIKey of 2-methylcyclododeca-4,8-dien-1-one?
The InChIKey is UBAJJFZCIDARAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h3,5-6,8,12H,2,4,7,9-11H2,1H3.
What are the key properties of 2-methylcyclododeca-4,8-dien-1-one?
2-methylcyclododeca-4,8-dien-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclododeca-4,8-dien-1-one is sourced from PubChem (CID 123493270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).