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

C11H16O2 — CID 67372235

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C11H16O2/c1-3-10(12)11(9-13-2)7-5-4-6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyYGYHEPBDLBEYSX-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds4

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

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one (PubChem CID 67372235) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one
PubChem CID67372235
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one
SMILESCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C11H16O2/c1-3-10(12)11(9-13-2)7-5-4-6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyYGYHEPBDLBEYSX-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
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]propan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one (CID 67372235) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one is CCC(=O)C1(COC)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one?
The InChIKey is YGYHEPBDLBEYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-10(12)11(9-13-2)7-5-4-6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]propan-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.11, 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]propan-1-one is sourced from PubChem (CID 67372235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).