5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene

C11H16O3 — CID 90694753

IUPAC5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene
SMILESC=CC1C=C(OC)C(OC)=C(OC)C1
InChIInChI=1S/C11H16O3/c1-5-8-6-9(12-2)11(14-4)10(7-8)13-3/h5-6,8H,1,7H2,2-4H3
InChIKeyXILCCDKDTHQVBM-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.23
Rot. Bonds4

About 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene

5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene (PubChem CID 90694753) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene
PubChem CID90694753
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene
SMILESC=CC1C=C(OC)C(OC)=C(OC)C1
InChIInChI=1S/C11H16O3/c1-5-8-6-9(12-2)11(14-4)10(7-8)13-3/h5-6,8H,1,7H2,2-4H3
InChIKeyXILCCDKDTHQVBM-UHFFFAOYSA-N
XLogP2.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 176700998
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CID 24827229
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CID 90917792
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CID 129711190
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CID 134888642

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene?
The IUPAC name of 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene (CID 90694753) is 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene is C=CC1C=C(OC)C(OC)=C(OC)C1.
What is the InChIKey of 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene?
The InChIKey is XILCCDKDTHQVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-8-6-9(12-2)11(14-4)10(7-8)13-3/h5-6,8H,1,7H2,2-4H3.
What are the key properties of 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene?
5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene has a molecular weight of 196.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,2,3-trimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 90694753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).