[2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate

C15H26O6 — CID 89169380

IUPAC[2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
SMILESCC(=O)OCC(CC(C)(C)C)(C(=O)CCO)C(=O)CCO
InChIInChI=1S/C15H26O6/c1-11(18)21-10-15(9-14(2,3)4,12(19)5-7-16)13(20)6-8-17/h16-17H,5-10H2,1-4H3
InChIKeyJFMLXQFCBVPJGS-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.88
Rot. Bonds9

About [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate

[2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate (PubChem CID 89169380) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
PubChem CID89169380
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name[2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
SMILESCC(=O)OCC(CC(C)(C)C)(C(=O)CCO)C(=O)CCO
InChIInChI=1S/C15H26O6/c1-11(18)21-10-15(9-14(2,3)4,12(19)5-7-16)13(20)6-8-17/h16-17H,5-10H2,1-4H3
InChIKeyJFMLXQFCBVPJGS-UHFFFAOYSA-N
XLogP0.88
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
The IUPAC name of [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate (CID 89169380) is [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate.
What is the SMILES notation for [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
The canonical SMILES for [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate is CC(=O)OCC(CC(C)(C)C)(C(=O)CCO)C(=O)CCO.
What is the InChIKey of [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
The InChIKey is JFMLXQFCBVPJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-11(18)21-10-15(9-14(2,3)4,12(19)5-7-16)13(20)6-8-17/h16-17H,5-10H2,1-4H3.
What are the key properties of [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
[2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate has a molecular weight of 302.37 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)-5-hydroxy-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate is sourced from PubChem (CID 89169380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).