1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one

C14H22O2 — CID 67420936

IUPAC1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)CC(C)(C)C)C1C=CCC=C1
InChIInChI=1S/C14H22O2/c1-14(2,3)10-12(15)13(16-4)11-8-6-5-7-9-11/h6-9,11,13H,5,10H2,1-4H3
InChIKeyYLYJQHRGUJILHN-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.14
Rot. Bonds4

About 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one

1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one (PubChem CID 67420936) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one
PubChem CID67420936
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)CC(C)(C)C)C1C=CCC=C1
InChIInChI=1S/C14H22O2/c1-14(2,3)10-12(15)13(16-4)11-8-6-5-7-9-11/h6-9,11,13H,5,10H2,1-4H3
InChIKeyYLYJQHRGUJILHN-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.14
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 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one (CID 67420936) is 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one is COC(C(=O)CC(C)(C)C)C1C=CCC=C1.
What is the InChIKey of 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one?
The InChIKey is YLYJQHRGUJILHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(2,3)10-12(15)13(16-4)11-8-6-5-7-9-11/h6-9,11,13H,5,10H2,1-4H3.
What are the key properties of 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one?
1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,5-dien-1-yl-1-methoxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 67420936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).