1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one

C14H22O2 — CID 67371623

IUPAC1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one
SMILESCOCCC1=CCC=C(C)C1C(=O)C(C)C
InChIInChI=1S/C14H22O2/c1-10(2)14(15)13-11(3)6-5-7-12(13)8-9-16-4/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyVAEWRJBGLVAAMM-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.14
Rot. Bonds5

About 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one

1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one (PubChem CID 67371623) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one
PubChem CID67371623
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one
SMILESCOCCC1=CCC=C(C)C1C(=O)C(C)C
InChIInChI=1S/C14H22O2/c1-10(2)14(15)13-11(3)6-5-7-12(13)8-9-16-4/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyVAEWRJBGLVAAMM-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Acetyl-1-ethoxycyclohexene
CID 130029165
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
3-Ethoxy-6-(2-methylpropyl)cyclohex-2-en-1-one
CID 10241790
3-Ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 10242233
2-Cyclohexen-1-one, 3-ethoxy-6-propyl-
CID 10352328
3-Methoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139746560
1-[2-(2-Methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one
CID 154197003
3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate
CID 46218233
trans-7-Methoxymethyl-2-menthen-6-one
CID 129802683
(4E,8R)-8-(1-methoxy-2-methylpropan-2-yl)-5-methylcyclonon-4-en-1-one
CID 134879223
5-(2-Fluoro-1-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 10058622
Carvotanacetone, 8-acetoxy
CID 91749975

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one (CID 67371623) is 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one is COCCC1=CCC=C(C)C1C(=O)C(C)C.
What is the InChIKey of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
The InChIKey is VAEWRJBGLVAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)14(15)13-11(3)6-5-7-12(13)8-9-16-4/h6-7,10,13H,5,8-9H2,1-4H3.
What are the key properties of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 67371623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).