7,7-dimethoxycyclohepta-1,3,5-triene

C9H12O2 — CID 12814976

IUPAC7,7-dimethoxycyclohepta-1,3,5-triene
SMILESCOC1(OC)C=CC=CC=C1
InChIInChI=1S/C9H12O2/c1-10-9(11-2)7-5-3-4-6-8-9/h3-8H,1-2H3
InChIKeyYSZALVJSNROESF-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds2

About 7,7-dimethoxycyclohepta-1,3,5-triene

7,7-dimethoxycyclohepta-1,3,5-triene (PubChem CID 12814976) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 7,7-dimethoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7,7-dimethoxycyclohepta-1,3,5-triene
PubChem CID12814976
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name7,7-dimethoxycyclohepta-1,3,5-triene
SMILESCOC1(OC)C=CC=CC=C1
InChIInChI=1S/C9H12O2/c1-10-9(11-2)7-5-3-4-6-8-9/h3-8H,1-2H3
InChIKeyYSZALVJSNROESF-UHFFFAOYSA-N
XLogP1.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7,7-dimethoxycyclohepta-1,3,5-triene?
The IUPAC name of 7,7-dimethoxycyclohepta-1,3,5-triene (CID 12814976) is 7,7-dimethoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 7,7-dimethoxycyclohepta-1,3,5-triene?
The canonical SMILES for 7,7-dimethoxycyclohepta-1,3,5-triene is COC1(OC)C=CC=CC=C1.
What is the InChIKey of 7,7-dimethoxycyclohepta-1,3,5-triene?
The InChIKey is YSZALVJSNROESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-10-9(11-2)7-5-3-4-6-8-9/h3-8H,1-2H3.
What are the key properties of 7,7-dimethoxycyclohepta-1,3,5-triene?
7,7-dimethoxycyclohepta-1,3,5-triene has a molecular weight of 152.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 12814976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).