(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one

C12H18O2 — CID 6440781

IUPAC(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
SMILESC/C1=C\COC(=O)CC/C(C)=C/CC1
InChIInChI=1S/C12H18O2/c1-10-4-3-5-11(2)8-9-14-12(13)7-6-10/h4,8H,3,5-7,9H2,1-2H3/b10-4+,11-8+
InChIKeyLTKMOZLKRXORCG-HZLOGALDSA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds

About (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one

(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one (PubChem CID 6440781) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one.

Molecular Properties

Compound Name(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
PubChem CID6440781
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
SMILESC/C1=C\COC(=O)CC/C(C)=C/CC1
InChIInChI=1S/C12H18O2/c1-10-4-3-5-11(2)8-9-14-12(13)7-6-10/h4,8H,3,5-7,9H2,1-2H3/b10-4+,11-8+
InChIKeyLTKMOZLKRXORCG-HZLOGALDSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.00
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 (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
The IUPAC name of (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one (CID 6440781) is (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one.
What is the SMILES notation for (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
The canonical SMILES for (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one is C/C1=C\COC(=O)CC/C(C)=C/CC1.
What is the InChIKey of (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
The InChIKey is LTKMOZLKRXORCG-HZLOGALDSA-N. The full InChI is InChI=1S/C12H18O2/c1-10-4-3-5-11(2)8-9-14-12(13)7-6-10/h4,8H,3,5-7,9H2,1-2H3/b10-4+,11-8+.
What are the key properties of (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one has a molecular weight of 194.27 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one is sourced from PubChem (CID 6440781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).