4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one

C13H16O3 — CID 123829778

IUPAC4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one
SMILESCC1=CC=C(C2OC(=O)OC2C)CCC=C1
InChIInChI=1S/C13H16O3/c1-9-5-3-4-6-11(8-7-9)12-10(2)15-13(14)16-12/h3,5,7-8,10,12H,4,6H2,1-2H3
InChIKeyDJVBJEXRHBOBSH-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.13
Rot. Bonds1

About 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one

4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one (PubChem CID 123829778) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one
PubChem CID123829778
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one
SMILESCC1=CC=C(C2OC(=O)OC2C)CCC=C1
InChIInChI=1S/C13H16O3/c1-9-5-3-4-6-11(8-7-9)12-10(2)15-13(14)16-12/h3,5,7-8,10,12H,4,6H2,1-2H3
InChIKeyDJVBJEXRHBOBSH-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one?
The IUPAC name of 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one (CID 123829778) is 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one is CC1=CC=C(C2OC(=O)OC2C)CCC=C1.
What is the InChIKey of 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one?
The InChIKey is DJVBJEXRHBOBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-5-3-4-6-11(8-7-9)12-10(2)15-13(14)16-12/h3,5,7-8,10,12H,4,6H2,1-2H3.
What are the key properties of 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one?
4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one has a molecular weight of 220.27 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-methylcycloocta-1,3,5-trien-1-yl)-1,3-dioxolan-2-one is sourced from PubChem (CID 123829778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).