2-benzyl-5,5-dimethoxycyclohexa-1,3-diene

C15H18O2 — CID 25066529

IUPAC2-benzyl-5,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1(OC)C=CC(Cc2ccccc2)=CC1
InChIInChI=1S/C15H18O2/c1-16-15(17-2)10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyMDCSAOQEQHTEBZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.10
Rot. Bonds4

About 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene

2-benzyl-5,5-dimethoxycyclohexa-1,3-diene (PubChem CID 25066529) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-benzyl-5,5-dimethoxycyclohexa-1,3-diene
PubChem CID25066529
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-benzyl-5,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1(OC)C=CC(Cc2ccccc2)=CC1
InChIInChI=1S/C15H18O2/c1-16-15(17-2)10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyMDCSAOQEQHTEBZ-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene (CID 25066529) is 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene is COC1(OC)C=CC(Cc2ccccc2)=CC1.
What is the InChIKey of 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is MDCSAOQEQHTEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-16-15(17-2)10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene?
2-benzyl-5,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 230.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 25066529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).