2,2-dimethyldodeca-4,6,10-trien-3-one

C14H22O — CID 149435269

IUPAC2,2-dimethyldodeca-4,6,10-trien-3-one
SMILESCC=CCCC=CC=CC(=O)C(C)(C)C
InChIInChI=1S/C14H22O/c1-5-6-7-8-9-10-11-12-13(15)14(2,3)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyFNDXLUQXRXQDMS-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.07
Rot. Bonds5

About 2,2-dimethyldodeca-4,6,10-trien-3-one

2,2-dimethyldodeca-4,6,10-trien-3-one (PubChem CID 149435269) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2,2-dimethyldodeca-4,6,10-trien-3-one.

Molecular Properties

Compound Name2,2-dimethyldodeca-4,6,10-trien-3-one
PubChem CID149435269
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2,2-dimethyldodeca-4,6,10-trien-3-one
SMILESCC=CCCC=CC=CC(=O)C(C)(C)C
InChIInChI=1S/C14H22O/c1-5-6-7-8-9-10-11-12-13(15)14(2,3)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyFNDXLUQXRXQDMS-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyldodeca-4,6,10-trien-3-one?
The IUPAC name of 2,2-dimethyldodeca-4,6,10-trien-3-one (CID 149435269) is 2,2-dimethyldodeca-4,6,10-trien-3-one.
What is the SMILES notation for 2,2-dimethyldodeca-4,6,10-trien-3-one?
The canonical SMILES for 2,2-dimethyldodeca-4,6,10-trien-3-one is CC=CCCC=CC=CC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyldodeca-4,6,10-trien-3-one?
The InChIKey is FNDXLUQXRXQDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-5-6-7-8-9-10-11-12-13(15)14(2,3)4/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of 2,2-dimethyldodeca-4,6,10-trien-3-one?
2,2-dimethyldodeca-4,6,10-trien-3-one has a molecular weight of 206.33 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyldodeca-4,6,10-trien-3-one is sourced from PubChem (CID 149435269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).