1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene

C11H16O3 — CID 136656962

IUPAC1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene
SMILESC=C1C=CC(OC)C(OC)=C(OC)C1
InChIInChI=1S/C11H16O3/c1-8-5-6-9(12-2)11(14-4)10(7-8)13-3/h5-6,9H,1,7H2,2-4H3
InChIKeyMTXBGTNHFUFFHW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds3

About 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene

1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene (PubChem CID 136656962) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene.

Molecular Properties

Compound Name1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene
PubChem CID136656962
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene
SMILESC=C1C=CC(OC)C(OC)=C(OC)C1
InChIInChI=1S/C11H16O3/c1-8-5-6-9(12-2)11(14-4)10(7-8)13-3/h5-6,9H,1,7H2,2-4H3
InChIKeyMTXBGTNHFUFFHW-UHFFFAOYSA-N
XLogP2.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene?
The IUPAC name of 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene (CID 136656962) is 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene.
What is the SMILES notation for 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene?
The canonical SMILES for 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene is C=C1C=CC(OC)C(OC)=C(OC)C1.
What is the InChIKey of 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene?
The InChIKey is MTXBGTNHFUFFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-5-6-9(12-2)11(14-4)10(7-8)13-3/h5-6,9H,1,7H2,2-4H3.
What are the key properties of 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene?
1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene has a molecular weight of 196.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-6-methylidenecyclohepta-1,4-diene is sourced from PubChem (CID 136656962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).