1,3,5-trimethoxycyclohexa-1,4-diene

C9H14O3 — CID 91534566

IUPAC1,3,5-trimethoxycyclohexa-1,4-diene
SMILESCOC1=CC(OC)C=C(OC)C1
InChIInChI=1S/C9H14O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-5,7H,6H2,1-3H3
InChIKeyRWTZRGZUCLSOQA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds3

About 1,3,5-trimethoxycyclohexa-1,4-diene

1,3,5-trimethoxycyclohexa-1,4-diene (PubChem CID 91534566) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,3,5-trimethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,5-trimethoxycyclohexa-1,4-diene
PubChem CID91534566
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,3,5-trimethoxycyclohexa-1,4-diene
SMILESCOC1=CC(OC)C=C(OC)C1
InChIInChI=1S/C9H14O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-5,7H,6H2,1-3H3
InChIKeyRWTZRGZUCLSOQA-UHFFFAOYSA-N
XLogP1.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxycyclohexa-1,4-diene?
The IUPAC name of 1,3,5-trimethoxycyclohexa-1,4-diene (CID 91534566) is 1,3,5-trimethoxycyclohexa-1,4-diene.
What is the SMILES notation for 1,3,5-trimethoxycyclohexa-1,4-diene?
The canonical SMILES for 1,3,5-trimethoxycyclohexa-1,4-diene is COC1=CC(OC)C=C(OC)C1.
What is the InChIKey of 1,3,5-trimethoxycyclohexa-1,4-diene?
The InChIKey is RWTZRGZUCLSOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 1,3,5-trimethoxycyclohexa-1,4-diene?
1,3,5-trimethoxycyclohexa-1,4-diene has a molecular weight of 170.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxycyclohexa-1,4-diene is sourced from PubChem (CID 91534566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).