3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene

C15H18O3 — CID 45116827

IUPAC3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene
SMILESCOC1=CC(OC)(OC)CC=C1c1ccccc1
InChIInChI=1S/C15H18O3/c1-16-14-11-15(17-2,18-3)10-9-13(14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyLAGQYZYGNODQBE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.99
Rot. Bonds4

About 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene

3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene (PubChem CID 45116827) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene
PubChem CID45116827
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene
SMILESCOC1=CC(OC)(OC)CC=C1c1ccccc1
InChIInChI=1S/C15H18O3/c1-16-14-11-15(17-2,18-3)10-9-13(14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyLAGQYZYGNODQBE-UHFFFAOYSA-N
XLogP2.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene (CID 45116827) is 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene is COC1=CC(OC)(OC)CC=C1c1ccccc1.
What is the InChIKey of 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene?
The InChIKey is LAGQYZYGNODQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-16-14-11-15(17-2,18-3)10-9-13(14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene?
3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene has a molecular weight of 246.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethoxy-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 45116827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).