2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene

C16H20O — CID 163853467

IUPAC2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene
SMILESCCOC1(C)C=CC(Cc2ccccc2)=CC1
InChIInChI=1S/C16H20O/c1-3-17-16(2)11-9-15(10-12-16)13-14-7-5-4-6-8-14/h4-11H,3,12-13H2,1-2H3
InChIKeyOWIIRXDJPFUULB-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.91
Rot. Bonds4

About 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene

2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene (PubChem CID 163853467) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene
PubChem CID163853467
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene
SMILESCCOC1(C)C=CC(Cc2ccccc2)=CC1
InChIInChI=1S/C16H20O/c1-3-17-16(2)11-9-15(10-12-16)13-14-7-5-4-6-8-14/h4-11H,3,12-13H2,1-2H3
InChIKeyOWIIRXDJPFUULB-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene (CID 163853467) is 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene is CCOC1(C)C=CC(Cc2ccccc2)=CC1.
What is the InChIKey of 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene?
The InChIKey is OWIIRXDJPFUULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-3-17-16(2)11-9-15(10-12-16)13-14-7-5-4-6-8-14/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene?
2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene has a molecular weight of 228.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-ethoxy-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163853467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).