2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one

C12H14O4 — CID 560053

IUPAC2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(C2(C)OCCO2)cccc1=O
InChIInChI=1S/C12H14O4/c1-12(15-6-7-16-12)9-4-3-5-10(13)11(8-9)14-2/h3-5,8H,6-7H2,1-2H3
InChIKeyAQAXCJAKLYBPAO-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.27
Rot. Bonds2

About 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one

2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 560053) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID560053
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(C2(C)OCCO2)cccc1=O
InChIInChI=1S/C12H14O4/c1-12(15-6-7-16-12)9-4-3-5-10(13)11(8-9)14-2/h3-5,8H,6-7H2,1-2H3
InChIKeyAQAXCJAKLYBPAO-UHFFFAOYSA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one (CID 560053) is 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one is COc1cc(C2(C)OCCO2)cccc1=O.
What is the InChIKey of 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is AQAXCJAKLYBPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(15-6-7-16-12)9-4-3-5-10(13)11(8-9)14-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one?
2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 560053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).