5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene

C12H18O3 — CID 163192813

IUPAC5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1=CC(OC)(OC)C(OC)C=C1
InChIInChI=1S/C12H18O3/c1-5-6-10-7-8-11(13-2)12(9-10,14-3)15-4/h5,7-9,11H,1,6H2,2-4H3
InChIKeyOYWLSEMHKLMPQO-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds5

About 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene

5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene (PubChem CID 163192813) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene
PubChem CID163192813
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1=CC(OC)(OC)C(OC)C=C1
InChIInChI=1S/C12H18O3/c1-5-6-10-7-8-11(13-2)12(9-10,14-3)15-4/h5,7-9,11H,1,6H2,2-4H3
InChIKeyOYWLSEMHKLMPQO-UHFFFAOYSA-N
XLogP2.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene?
The IUPAC name of 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene (CID 163192813) is 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene.
What is the SMILES notation for 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene?
The canonical SMILES for 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene is C=CCC1=CC(OC)(OC)C(OC)C=C1.
What is the InChIKey of 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene?
The InChIKey is OYWLSEMHKLMPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-10-7-8-11(13-2)12(9-10,14-3)15-4/h5,7-9,11H,1,6H2,2-4H3.
What are the key properties of 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene?
5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene has a molecular weight of 210.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethoxy-2-prop-2-enylcyclohexa-1,3-diene is sourced from PubChem (CID 163192813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).