1,2,4-trimethoxy-5-prop-2-enylbenzene

C12H16O3 — CID 636750

IUPAC1,2,4-trimethoxy-5-prop-2-enylbenzene
SMILESC=CCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3
InChIKeyAUNAUZZQBAIQFJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.44
Rot. Bonds5

About 1,2,4-trimethoxy-5-prop-2-enylbenzene

1,2,4-trimethoxy-5-prop-2-enylbenzene (PubChem CID 636750) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,2,4-trimethoxy-5-prop-2-enylbenzene.

Molecular Properties

Compound Name1,2,4-trimethoxy-5-prop-2-enylbenzene
PubChem CID636750
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1,2,4-trimethoxy-5-prop-2-enylbenzene
SMILESC=CCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3
InChIKeyAUNAUZZQBAIQFJ-UHFFFAOYSA-N
XLogP2.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.44
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 1,2,4-trimethoxy-5-prop-2-enylbenzene?
The IUPAC name of 1,2,4-trimethoxy-5-prop-2-enylbenzene (CID 636750) is 1,2,4-trimethoxy-5-prop-2-enylbenzene.
What is the SMILES notation for 1,2,4-trimethoxy-5-prop-2-enylbenzene?
The canonical SMILES for 1,2,4-trimethoxy-5-prop-2-enylbenzene is C=CCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1,2,4-trimethoxy-5-prop-2-enylbenzene?
The InChIKey is AUNAUZZQBAIQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 1,2,4-trimethoxy-5-prop-2-enylbenzene?
1,2,4-trimethoxy-5-prop-2-enylbenzene has a molecular weight of 208.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethoxy-5-prop-2-enylbenzene is sourced from PubChem (CID 636750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).