6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione

C13H18O5 — CID 18638145

IUPAC6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione
SMILESCC1CC(=O)C(C(=O)CCC2CCCO2)C(=O)O1
InChIInChI=1S/C13H18O5/c1-8-7-11(15)12(13(16)18-8)10(14)5-4-9-3-2-6-17-9/h8-9,12H,2-7H2,1H3
InChIKeyRSSKTULKPBQKLJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.04
Rot. Bonds4

About 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione

6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione (PubChem CID 18638145) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione
PubChem CID18638145
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione
SMILESCC1CC(=O)C(C(=O)CCC2CCCO2)C(=O)O1
InChIInChI=1S/C13H18O5/c1-8-7-11(15)12(13(16)18-8)10(14)5-4-9-3-2-6-17-9/h8-9,12H,2-7H2,1H3
InChIKeyRSSKTULKPBQKLJ-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione?
The IUPAC name of 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione (CID 18638145) is 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione.
What is the SMILES notation for 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione?
The canonical SMILES for 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione is CC1CC(=O)C(C(=O)CCC2CCCO2)C(=O)O1.
What is the InChIKey of 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione?
The InChIKey is RSSKTULKPBQKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8-7-11(15)12(13(16)18-8)10(14)5-4-9-3-2-6-17-9/h8-9,12H,2-7H2,1H3.
What are the key properties of 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione?
6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione has a molecular weight of 254.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione is sourced from PubChem (CID 18638145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).