12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one

C17H28O2 — CID 54009741

IUPAC12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one
SMILESCC(C)(C)COC1CCC=CCCC=CCCC1=O
InChIInChI=1S/C17H28O2/c1-17(2,3)14-19-16-13-11-9-7-5-4-6-8-10-12-15(16)18/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyKRLRPOFCEUPBSF-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.45
Rot. Bonds2

About 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one

12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one (PubChem CID 54009741) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one.

Molecular Properties

Compound Name12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one
PubChem CID54009741
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one
SMILESCC(C)(C)COC1CCC=CCCC=CCCC1=O
InChIInChI=1S/C17H28O2/c1-17(2,3)14-19-16-13-11-9-7-5-4-6-8-10-12-15(16)18/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyKRLRPOFCEUPBSF-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.45
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-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one?
The IUPAC name of 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one (CID 54009741) is 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one.
What is the SMILES notation for 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one?
The canonical SMILES for 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one is CC(C)(C)COC1CCC=CCCC=CCCC1=O.
What is the InChIKey of 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one?
The InChIKey is KRLRPOFCEUPBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-17(2,3)14-19-16-13-11-9-7-5-4-6-8-10-12-15(16)18/h6-9,16H,4-5,10-14H2,1-3H3.
What are the key properties of 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one?
12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,2-dimethylpropoxy)cyclododeca-4,8-dien-1-one is sourced from PubChem (CID 54009741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).