(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate

C11H12O5 — CID 135037831

IUPAC(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
SMILESCOc1cccc(=O)c(OC(C)=O)c1OC
InChIInChI=1S/C11H12O5/c1-7(12)16-10-8(13)5-4-6-9(14-2)11(10)15-3/h4-6H,1-3H3
InChIKeyLPIFEQQLBLNFEW-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.99
Rot. Bonds3

About (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate

(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate (PubChem CID 135037831) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate.

Molecular Properties

Compound Name(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
PubChem CID135037831
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
SMILESCOc1cccc(=O)c(OC(C)=O)c1OC
InChIInChI=1S/C11H12O5/c1-7(12)16-10-8(13)5-4-6-9(14-2)11(10)15-3/h4-6H,1-3H3
InChIKeyLPIFEQQLBLNFEW-UHFFFAOYSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11564821
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(2,3-dimethoxyphenyl) methyl carbonate
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(3-bromo-2,6-dimethoxyphenyl) acetate
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(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
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(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
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CID 175437840
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CID 174818666
3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
CID 170879571
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CID 91737376

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The IUPAC name of (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate (CID 135037831) is (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate.
What is the SMILES notation for (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The canonical SMILES for (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate is COc1cccc(=O)c(OC(C)=O)c1OC.
What is the InChIKey of (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The InChIKey is LPIFEQQLBLNFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-7(12)16-10-8(13)5-4-6-9(14-2)11(10)15-3/h4-6H,1-3H3.
What are the key properties of (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate has a molecular weight of 224.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate is sourced from PubChem (CID 135037831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).