1-(hexoxymethyl)cyclohexa-1,4-diene

C13H22O — CID 57127057

IUPAC1-(hexoxymethyl)cyclohexa-1,4-diene
SMILESCCCCCCOCC1=CCC=CC1
InChIInChI=1S/C13H22O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-6,10H,2-4,7-9,11-12H2,1H3
InChIKeyGWIYTOGWRFSUCO-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.86
Rot. Bonds7

About 1-(hexoxymethyl)cyclohexa-1,4-diene

1-(hexoxymethyl)cyclohexa-1,4-diene (PubChem CID 57127057) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(hexoxymethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(hexoxymethyl)cyclohexa-1,4-diene
PubChem CID57127057
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(hexoxymethyl)cyclohexa-1,4-diene
SMILESCCCCCCOCC1=CCC=CC1
InChIInChI=1S/C13H22O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-6,10H,2-4,7-9,11-12H2,1H3
InChIKeyGWIYTOGWRFSUCO-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hexoxymethyl)cyclohexa-1,4-diene?
The IUPAC name of 1-(hexoxymethyl)cyclohexa-1,4-diene (CID 57127057) is 1-(hexoxymethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-(hexoxymethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-(hexoxymethyl)cyclohexa-1,4-diene is CCCCCCOCC1=CCC=CC1.
What is the InChIKey of 1-(hexoxymethyl)cyclohexa-1,4-diene?
The InChIKey is GWIYTOGWRFSUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-6,10H,2-4,7-9,11-12H2,1H3.
What are the key properties of 1-(hexoxymethyl)cyclohexa-1,4-diene?
1-(hexoxymethyl)cyclohexa-1,4-diene has a molecular weight of 194.32 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexoxymethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 57127057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).