3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione

C14H16O4 — CID 43247298

IUPAC3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione
SMILESCC(C)Oc1ccc(C2(C)CC(=O)OC2=O)cc1
InChIInChI=1S/C14H16O4/c1-9(2)17-11-6-4-10(5-7-11)14(3)8-12(15)18-13(14)16/h4-7,9H,8H2,1-3H3
InChIKeyYBPSGIVFXTZWGR-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.20
Rot. Bonds3

About 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione

3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione (PubChem CID 43247298) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione
PubChem CID43247298
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione
SMILESCC(C)Oc1ccc(C2(C)CC(=O)OC2=O)cc1
InChIInChI=1S/C14H16O4/c1-9(2)17-11-6-4-10(5-7-11)14(3)8-12(15)18-13(14)16/h4-7,9H,8H2,1-3H3
InChIKeyYBPSGIVFXTZWGR-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 584279
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CID 82997997
3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one
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CID 116841843
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CID 81415345
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CID 7446792
1-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
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3,5-dimethyl-1-(4-propan-2-yloxyphenyl)cyclohexan-1-amine
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CID 24710648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione?
The IUPAC name of 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione (CID 43247298) is 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione?
The canonical SMILES for 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione is CC(C)Oc1ccc(C2(C)CC(=O)OC2=O)cc1.
What is the InChIKey of 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione?
The InChIKey is YBPSGIVFXTZWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(2)17-11-6-4-10(5-7-11)14(3)8-12(15)18-13(14)16/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione?
3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-propan-2-yloxyphenyl)oxolane-2,5-dione is sourced from PubChem (CID 43247298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).