1,5-dimethoxycyclohepta-1,4-diene

C9H14O2 — CID 156747546

IUPAC1,5-dimethoxycyclohepta-1,4-diene
SMILESCOC1=CCC=C(OC)CC1
InChIInChI=1S/C9H14O2/c1-10-8-4-3-5-9(11-2)7-6-8/h4-5H,3,6-7H2,1-2H3
InChIKeyAATJGQNTPHJDED-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds2

About 1,5-dimethoxycyclohepta-1,4-diene

1,5-dimethoxycyclohepta-1,4-diene (PubChem CID 156747546) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,5-dimethoxycyclohepta-1,4-diene.

Molecular Properties

Compound Name1,5-dimethoxycyclohepta-1,4-diene
PubChem CID156747546
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1,5-dimethoxycyclohepta-1,4-diene
SMILESCOC1=CCC=C(OC)CC1
InChIInChI=1S/C9H14O2/c1-10-8-4-3-5-9(11-2)7-6-8/h4-5H,3,6-7H2,1-2H3
InChIKeyAATJGQNTPHJDED-UHFFFAOYSA-N
XLogP2.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxycyclohepta-1,4-diene?
The IUPAC name of 1,5-dimethoxycyclohepta-1,4-diene (CID 156747546) is 1,5-dimethoxycyclohepta-1,4-diene.
What is the SMILES notation for 1,5-dimethoxycyclohepta-1,4-diene?
The canonical SMILES for 1,5-dimethoxycyclohepta-1,4-diene is COC1=CCC=C(OC)CC1.
What is the InChIKey of 1,5-dimethoxycyclohepta-1,4-diene?
The InChIKey is AATJGQNTPHJDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-10-8-4-3-5-9(11-2)7-6-8/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1,5-dimethoxycyclohepta-1,4-diene?
1,5-dimethoxycyclohepta-1,4-diene has a molecular weight of 154.21 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxycyclohepta-1,4-diene is sourced from PubChem (CID 156747546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).