1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one

C13H20O2 — CID 67369839

IUPAC1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1(COC)C(C)=CCC=C1C
InChIInChI=1S/C13H20O2/c1-5-12(14)13(9-15-4)10(2)7-6-8-11(13)3/h7-8H,5-6,9H2,1-4H3
InChIKeyRWYGNDGNZCLHKF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds4

About 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one

1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one (PubChem CID 67369839) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one
PubChem CID67369839
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1(COC)C(C)=CCC=C1C
InChIInChI=1S/C13H20O2/c1-5-12(14)13(9-15-4)10(2)7-6-8-11(13)3/h7-8H,5-6,9H2,1-4H3
InChIKeyRWYGNDGNZCLHKF-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
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)-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 14568586
6-(Methoxymethyl)-2,6-dimethylcyclohex-2-en-1-one
CID 102201889
cis-(2S,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one
CID 134919132
trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one
CID 134988774
4-Hexenoic acid, 2-acetyl-2,4-dimethyl-, ethyl ester, (E)-
CID 5363088
3-Ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one
CID 20501815
Ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
CID 59350097
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67368463
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]propan-1-one
CID 67368968
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369064
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one (CID 67369839) is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one is CCC(=O)C1(COC)C(C)=CCC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one?
The InChIKey is RWYGNDGNZCLHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-12(14)13(9-15-4)10(2)7-6-8-11(13)3/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one?
1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one is sourced from PubChem (CID 67369839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).