1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one

C14H22O2 — CID 67427447

IUPAC1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one
SMILESCCCC(=O)C(OC)C1C(C)=CCC=C1C
InChIInChI=1S/C14H22O2/c1-5-7-12(15)14(16-4)13-10(2)8-6-9-11(13)3/h8-9,13-14H,5-7H2,1-4H3
InChIKeyRSKVZINTJOLILV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds5

About 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one

1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one (PubChem CID 67427447) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one
PubChem CID67427447
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one
SMILESCCCC(=O)C(OC)C1C(C)=CCC=C1C
InChIInChI=1S/C14H22O2/c1-5-7-12(15)14(16-4)13-10(2)8-6-9-11(13)3/h8-9,13-14H,5-7H2,1-4H3
InChIKeyRSKVZINTJOLILV-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
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-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one?
The IUPAC name of 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one (CID 67427447) is 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one.
What is the SMILES notation for 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one?
The canonical SMILES for 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one is CCCC(=O)C(OC)C1C(C)=CCC=C1C.
What is the InChIKey of 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one?
The InChIKey is RSKVZINTJOLILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-12(15)14(16-4)13-10(2)8-6-9-11(13)3/h8-9,13-14H,5-7H2,1-4H3.
What are the key properties of 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one?
1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one is sourced from PubChem (CID 67427447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).