cyclododeca-4,8-dien-1-one

C12H18O — CID 601176

IUPACcyclododeca-4,8-dien-1-one
SMILESO=C1CCC=CCCC=CCCC1
InChIInChI=1S/C12H18O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h2,4-5,7H,1,3,6,8-11H2
InChIKeyAZSAUMXEXMBZBS-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.41
Rot. Bonds

About cyclododeca-4,8-dien-1-one

cyclododeca-4,8-dien-1-one (PubChem CID 601176) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is cyclododeca-4,8-dien-1-one.

Molecular Properties

Compound Namecyclododeca-4,8-dien-1-one
PubChem CID601176
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Namecyclododeca-4,8-dien-1-one
SMILESO=C1CCC=CCCC=CCCC1
InChIInChI=1S/C12H18O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h2,4-5,7H,1,3,6,8-11H2
InChIKeyAZSAUMXEXMBZBS-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Jasmone
CID 1549018
trans-Jasmone
CID 1549019
2-Nonen-4-one, (2E)-
CID 448996
Civetone
CID 5315941
5-Cyclohexadecen-1-one
CID 162268
8-Cyclohexadecen-1-one
CID 6365152
2-Cyclopenten-1-one, 3-methyl-2-(2Z)-2-pentenyl-
CID 10261
(8Z)-cyclohexadec-8-en-1-one
CID 5362739
Cyclohexadec-8-en-1-one
CID 534634
(Z)-9-cycloheptadecen-1-one
CID 11334208
5-Nonen-2-one
CID 117910
7-Tetradecen-2-one, (7Z)-
CID 11344862

Frequently Asked Questions

What is the IUPAC name of cyclododeca-4,8-dien-1-one?
The IUPAC name of cyclododeca-4,8-dien-1-one (CID 601176) is cyclododeca-4,8-dien-1-one.
What is the SMILES notation for cyclododeca-4,8-dien-1-one?
The canonical SMILES for cyclododeca-4,8-dien-1-one is O=C1CCC=CCCC=CCCC1.
What is the InChIKey of cyclododeca-4,8-dien-1-one?
The InChIKey is AZSAUMXEXMBZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h2,4-5,7H,1,3,6,8-11H2.
What are the key properties of cyclododeca-4,8-dien-1-one?
cyclododeca-4,8-dien-1-one has a molecular weight of 178.28 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododeca-4,8-dien-1-one is sourced from PubChem (CID 601176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).