(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate

C10H10O4 — CID 71338755

IUPAC(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
SMILESCOc1ccc(OC(C)=O)c(=O)cc1
InChIInChI=1S/C10H10O4/c1-7(11)14-10-6-4-8(13-2)3-5-9(10)12/h3-6H,1-2H3
InChIKeyNDHISNMUYAMLPD-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.98
Rot. Bonds2

About (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate

(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate (PubChem CID 71338755) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate.

Molecular Properties

Compound Name(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
PubChem CID71338755
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
SMILESCOc1ccc(OC(C)=O)c(=O)cc1
InChIInChI=1S/C10H10O4/c1-7(11)14-10-6-4-8(13-2)3-5-9(10)12/h3-6H,1-2H3
InChIKeyNDHISNMUYAMLPD-UHFFFAOYSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The IUPAC name of (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate (CID 71338755) is (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate.
What is the SMILES notation for (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The canonical SMILES for (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate is COc1ccc(OC(C)=O)c(=O)cc1.
What is the InChIKey of (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The InChIKey is NDHISNMUYAMLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-7(11)14-10-6-4-8(13-2)3-5-9(10)12/h3-6H,1-2H3.
What are the key properties of (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate has a molecular weight of 194.19 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate is sourced from PubChem (CID 71338755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).