4-methoxycyclohepta-1,3,5-triene-1-carboxylate

C9H9O3- — CID 6947398

IUPAC4-methoxycyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC1=CC=C(C(=O)[O-])CC=C1
InChIInChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-6-8)9(10)11/h2,4-6H,3H2,1H3,(H,10,11)/p-1
InChIKeyZUZCCIAFURUZTI-UHFFFAOYSA-M
MW165.17 g/mol
LogP0.15
Rot. Bonds2

About 4-methoxycyclohepta-1,3,5-triene-1-carboxylate

4-methoxycyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 6947398) has the molecular formula C9H9O3- and a molecular weight of 165.17 g/mol. Its IUPAC name is 4-methoxycyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Name4-methoxycyclohepta-1,3,5-triene-1-carboxylate
PubChem CID6947398
Molecular FormulaC9H9O3-
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name4-methoxycyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC1=CC=C(C(=O)[O-])CC=C1
InChIInChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-6-8)9(10)11/h2,4-6H,3H2,1H3,(H,10,11)/p-1
InChIKeyZUZCCIAFURUZTI-UHFFFAOYSA-M
XLogP0.15
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of 4-methoxycyclohepta-1,3,5-triene-1-carboxylate (CID 6947398) is 4-methoxycyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for 4-methoxycyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for 4-methoxycyclohepta-1,3,5-triene-1-carboxylate is COC1=CC=C(C(=O)[O-])CC=C1.
What is the InChIKey of 4-methoxycyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is ZUZCCIAFURUZTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-6-8)9(10)11/h2,4-6H,3H2,1H3,(H,10,11)/p-1.
What are the key properties of 4-methoxycyclohepta-1,3,5-triene-1-carboxylate?
4-methoxycyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 165.17 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 6947398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).