4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one

C12H10O5 — CID 14460128

IUPAC4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COc1cccccc1=O
InChIInChI=1S/C12H10O5/c1-8-11(17-12(14)16-8)7-15-10-6-4-2-3-5-9(10)13/h2-6H,7H2,1H3
InChIKeyLVYWPISFJGBSAD-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.48
Rot. Bonds3

About 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one

4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one (PubChem CID 14460128) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one
PubChem CID14460128
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COc1cccccc1=O
InChIInChI=1S/C12H10O5/c1-8-11(17-12(14)16-8)7-15-10-6-4-2-3-5-9(10)13/h2-6H,7H2,1H3
InChIKeyLVYWPISFJGBSAD-UHFFFAOYSA-N
XLogP1.48
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one (CID 14460128) is 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one is Cc1oc(=O)oc1COc1cccccc1=O.
What is the InChIKey of 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one?
The InChIKey is LVYWPISFJGBSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-8-11(17-12(14)16-8)7-15-10-6-4-2-3-5-9(10)13/h2-6H,7H2,1H3.
What are the key properties of 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one?
4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one has a molecular weight of 234.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl]-1,3-dioxol-2-one is sourced from PubChem (CID 14460128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).