3-(2-propan-2-ylpentyl)oxolane-2,5-dione

C12H20O3 — CID 14325588

IUPAC3-(2-propan-2-ylpentyl)oxolane-2,5-dione
SMILESCCCC(CC1CC(=O)OC1=O)C(C)C
InChIInChI=1S/C12H20O3/c1-4-5-9(8(2)3)6-10-7-11(13)15-12(10)14/h8-10H,4-7H2,1-3H3
InChIKeyYWHALMSLNRLZQZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.54
Rot. Bonds5

About 3-(2-propan-2-ylpentyl)oxolane-2,5-dione

3-(2-propan-2-ylpentyl)oxolane-2,5-dione (PubChem CID 14325588) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(2-propan-2-ylpentyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2-propan-2-ylpentyl)oxolane-2,5-dione
PubChem CID14325588
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-(2-propan-2-ylpentyl)oxolane-2,5-dione
SMILESCCCC(CC1CC(=O)OC1=O)C(C)C
InChIInChI=1S/C12H20O3/c1-4-5-9(8(2)3)6-10-7-11(13)15-12(10)14/h8-10H,4-7H2,1-3H3
InChIKeyYWHALMSLNRLZQZ-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-propan-2-ylpentyl)oxolane-2,5-dione?
The IUPAC name of 3-(2-propan-2-ylpentyl)oxolane-2,5-dione (CID 14325588) is 3-(2-propan-2-ylpentyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2-propan-2-ylpentyl)oxolane-2,5-dione?
The canonical SMILES for 3-(2-propan-2-ylpentyl)oxolane-2,5-dione is CCCC(CC1CC(=O)OC1=O)C(C)C.
What is the InChIKey of 3-(2-propan-2-ylpentyl)oxolane-2,5-dione?
The InChIKey is YWHALMSLNRLZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-9(8(2)3)6-10-7-11(13)15-12(10)14/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-(2-propan-2-ylpentyl)oxolane-2,5-dione?
3-(2-propan-2-ylpentyl)oxolane-2,5-dione has a molecular weight of 212.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylpentyl)oxolane-2,5-dione is sourced from PubChem (CID 14325588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).