1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one

C12H18O2 — CID 67419870

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one
SMILESCOCC1(C(=O)C(C)C)C=CCC=C1
InChIInChI=1S/C12H18O2/c1-10(2)11(13)12(9-14-3)7-5-4-6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyGQOXJYBFBZJUKZ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.36
Rot. Bonds4

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one (PubChem CID 67419870) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one
PubChem CID67419870
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one
SMILESCOCC1(C(=O)C(C)C)C=CCC=C1
InChIInChI=1S/C12H18O2/c1-10(2)11(13)12(9-14-3)7-5-4-6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyGQOXJYBFBZJUKZ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one (CID 67419870) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one is COCC1(C(=O)C(C)C)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
The InChIKey is GQOXJYBFBZJUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10(2)11(13)12(9-14-3)7-5-4-6-8-12/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 67419870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).