3-methoxycyclohepta-1,3,5-triene

C8H10O — CID 12570344

IUPAC3-methoxycyclohepta-1,3,5-triene
SMILESCOC1=CC=CCC=C1
InChIInChI=1S/C8H10O/c1-9-8-6-4-2-3-5-7-8/h2,4-7H,3H2,1H3
InChIKeyLZNJJEVQSFRGOL-UHFFFAOYSA-N
MW122.17 g/mol
LogP2.03
Rot. Bonds1

About 3-methoxycyclohepta-1,3,5-triene

3-methoxycyclohepta-1,3,5-triene (PubChem CID 12570344) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-methoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-methoxycyclohepta-1,3,5-triene
PubChem CID12570344
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name3-methoxycyclohepta-1,3,5-triene
SMILESCOC1=CC=CCC=C1
InChIInChI=1S/C8H10O/c1-9-8-6-4-2-3-5-7-8/h2,4-7H,3H2,1H3
InChIKeyLZNJJEVQSFRGOL-UHFFFAOYSA-N
XLogP2.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycyclohepta-1,3,5-triene?
The IUPAC name of 3-methoxycyclohepta-1,3,5-triene (CID 12570344) is 3-methoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 3-methoxycyclohepta-1,3,5-triene?
The canonical SMILES for 3-methoxycyclohepta-1,3,5-triene is COC1=CC=CCC=C1.
What is the InChIKey of 3-methoxycyclohepta-1,3,5-triene?
The InChIKey is LZNJJEVQSFRGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-9-8-6-4-2-3-5-7-8/h2,4-7H,3H2,1H3.
What are the key properties of 3-methoxycyclohepta-1,3,5-triene?
3-methoxycyclohepta-1,3,5-triene has a molecular weight of 122.17 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 12570344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).