12-methoxycyclododeca-4,8-dien-1-one

C13H20O2 — CID 54397025

IUPAC12-methoxycyclododeca-4,8-dien-1-one
SMILESCOC1CCC=CCCC=CCCC1=O
InChIInChI=1S/C13H20O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12(13)14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyVKSCEVBPLMYFTA-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds1

About 12-methoxycyclododeca-4,8-dien-1-one

12-methoxycyclododeca-4,8-dien-1-one (PubChem CID 54397025) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 12-methoxycyclododeca-4,8-dien-1-one.

Molecular Properties

Compound Name12-methoxycyclododeca-4,8-dien-1-one
PubChem CID54397025
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name12-methoxycyclododeca-4,8-dien-1-one
SMILESCOC1CCC=CCCC=CCCC1=O
InChIInChI=1S/C13H20O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12(13)14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyVKSCEVBPLMYFTA-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
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 12-methoxycyclododeca-4,8-dien-1-one?
The IUPAC name of 12-methoxycyclododeca-4,8-dien-1-one (CID 54397025) is 12-methoxycyclododeca-4,8-dien-1-one.
What is the SMILES notation for 12-methoxycyclododeca-4,8-dien-1-one?
The canonical SMILES for 12-methoxycyclododeca-4,8-dien-1-one is COC1CCC=CCCC=CCCC1=O.
What is the InChIKey of 12-methoxycyclododeca-4,8-dien-1-one?
The InChIKey is VKSCEVBPLMYFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12(13)14/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of 12-methoxycyclododeca-4,8-dien-1-one?
12-methoxycyclododeca-4,8-dien-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxycyclododeca-4,8-dien-1-one is sourced from PubChem (CID 54397025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).