(4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate

C11H14O3 — CID 69331166

IUPAC(4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate
SMILESC=CC1=CCC(OC)(OC(C)=O)C=C1
InChIInChI=1S/C11H14O3/c1-4-10-5-7-11(13-3,8-6-10)14-9(2)12/h4-7H,1,8H2,2-3H3
InChIKeyFXBJVDJNWNBVPM-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.96
Rot. Bonds3

About (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate

(4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate (PubChem CID 69331166) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate
PubChem CID69331166
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate
SMILESC=CC1=CCC(OC)(OC(C)=O)C=C1
InChIInChI=1S/C11H14O3/c1-4-10-5-7-11(13-3,8-6-10)14-9(2)12/h4-7H,1,8H2,2-3H3
InChIKeyFXBJVDJNWNBVPM-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.96
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 (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate (CID 69331166) is (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate is C=CC1=CCC(OC)(OC(C)=O)C=C1.
What is the InChIKey of (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is FXBJVDJNWNBVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-10-5-7-11(13-3,8-6-10)14-9(2)12/h4-7H,1,8H2,2-3H3.
What are the key properties of (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate?
(4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 69331166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).