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

C12H18O3 — CID 123306519

IUPAC1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1C=C(OC)C(OC)=C(OC)C1
InChIInChI=1S/C12H18O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7,9H,1,6,8H2,2-4H3
InChIKeyPUEULXKOCAJVJO-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.62
Rot. Bonds5

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

1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene (PubChem CID 123306519) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene
PubChem CID123306519
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1C=C(OC)C(OC)=C(OC)C1
InChIInChI=1S/C12H18O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7,9H,1,6,8H2,2-4H3
InChIKeyPUEULXKOCAJVJO-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene?
The IUPAC name of 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene (CID 123306519) is 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene?
The canonical SMILES for 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene is C=CCC1C=C(OC)C(OC)=C(OC)C1.
What is the InChIKey of 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene?
The InChIKey is PUEULXKOCAJVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7,9H,1,6,8H2,2-4H3.
What are the key properties of 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene?
1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene has a molecular weight of 210.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-prop-2-enylcyclohexa-1,3-diene is sourced from PubChem (CID 123306519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).