5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal

C12H22O4 — CID 159793073

IUPAC5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal
SMILESCC(C)(O)CCC=O.CC1(C)CCC(=O)O1
InChIInChI=1S/C6H10O2.C6H12O2/c1-6(2)4-3-5(7)8-6;1-6(2,8)4-3-5-7/h3-4H2,1-2H3;5,8H,3-4H2,1-2H3
InChIKeyNIUXNYGEDXUGHY-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.84
Rot. Bonds3

About 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal

5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal (PubChem CID 159793073) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal.

Molecular Properties

Compound Name5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal
PubChem CID159793073
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal
SMILESCC(C)(O)CCC=O.CC1(C)CCC(=O)O1
InChIInChI=1S/C6H10O2.C6H12O2/c1-6(2)4-3-5(7)8-6;1-6(2,8)4-3-5-7/h3-4H2,1-2H3;5,8H,3-4H2,1-2H3
InChIKeyNIUXNYGEDXUGHY-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal?
The IUPAC name of 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal (CID 159793073) is 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal.
What is the SMILES notation for 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal?
The canonical SMILES for 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal is CC(C)(O)CCC=O.CC1(C)CCC(=O)O1.
What is the InChIKey of 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal?
The InChIKey is NIUXNYGEDXUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C6H12O2/c1-6(2)4-3-5(7)8-6;1-6(2,8)4-3-5-7/h3-4H2,1-2H3;5,8H,3-4H2,1-2H3.
What are the key properties of 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal?
5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal has a molecular weight of 230.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal is sourced from PubChem (CID 159793073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).