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

C13H20O2 — CID 67372189

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one
SMILESCCCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C13H20O2/c1-3-4-8-12(14)13(11-15-2)9-6-5-7-10-13/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyVGQDIYLYIPSJLG-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds6

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

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one (PubChem CID 67372189) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one
PubChem CID67372189
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one
SMILESCCCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C13H20O2/c1-3-4-8-12(14)13(11-15-2)9-6-5-7-10-13/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyVGQDIYLYIPSJLG-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one (CID 67372189) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one is CCCCC(=O)C1(COC)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one?
The InChIKey is VGQDIYLYIPSJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-8-12(14)13(11-15-2)9-6-5-7-10-13/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 6 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]pentan-1-one is sourced from PubChem (CID 67372189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).