1-(methoxymethyl)-4-methylcyclohexa-1,4-diene

C9H14O — CID 101054589

IUPAC1-(methoxymethyl)-4-methylcyclohexa-1,4-diene
SMILESCOCC1=CCC(C)=CC1
InChIInChI=1S/C9H14O/c1-8-3-5-9(6-4-8)7-10-2/h3,6H,4-5,7H2,1-2H3
InChIKeyQNXQEJMBRJWTJJ-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.30
Rot. Bonds2

About 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene

1-(methoxymethyl)-4-methylcyclohexa-1,4-diene (PubChem CID 101054589) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(methoxymethyl)-4-methylcyclohexa-1,4-diene
PubChem CID101054589
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-(methoxymethyl)-4-methylcyclohexa-1,4-diene
SMILESCOCC1=CCC(C)=CC1
InChIInChI=1S/C9H14O/c1-8-3-5-9(6-4-8)7-10-2/h3,6H,4-5,7H2,1-2H3
InChIKeyQNXQEJMBRJWTJJ-UHFFFAOYSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(methoxymethyl)-4-methylcyclohexa-1,4-diene?
The IUPAC name of 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene (CID 101054589) is 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene?
The canonical SMILES for 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene is COCC1=CCC(C)=CC1.
What is the InChIKey of 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene?
The InChIKey is QNXQEJMBRJWTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8-3-5-9(6-4-8)7-10-2/h3,6H,4-5,7H2,1-2H3.
What are the key properties of 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene?
1-(methoxymethyl)-4-methylcyclohexa-1,4-diene has a molecular weight of 138.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-4-methylcyclohexa-1,4-diene is sourced from PubChem (CID 101054589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).