1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one

C12H18O2 — CID 67368463

IUPAC1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1(COC)C=CCC=C1C
InChIInChI=1S/C12H18O2/c1-4-11(13)12(9-14-3)8-6-5-7-10(12)2/h6-8H,4-5,9H2,1-3H3
InChIKeyNWFPSOFMFNSCAW-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds4

About 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one

1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one (PubChem CID 67368463) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one
PubChem CID67368463
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1(COC)C=CCC=C1C
InChIInChI=1S/C12H18O2/c1-4-11(13)12(9-14-3)8-6-5-7-10(12)2/h6-8H,4-5,9H2,1-3H3
InChIKeyNWFPSOFMFNSCAW-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Methoxymethyl)-2,6-dimethylcyclohex-2-en-1-one
CID 102201889
3-Ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one
CID 20501815
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]propan-1-one
CID 67368968
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67369075
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369557
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]nonan-1-one
CID 67369666
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67369839
1-[1-(Methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369865
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370004
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370021
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370171
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one
CID 67370388

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one (CID 67368463) is 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one is CCC(=O)C1(COC)C=CCC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one?
The InChIKey is NWFPSOFMFNSCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-11(13)12(9-14-3)8-6-5-7-10(12)2/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one?
1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one is sourced from PubChem (CID 67368463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).