[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate

C14H24O7 — CID 89007902

IUPAC[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CO)(C(=O)CCO)C(=O)CCO
InChIInChI=1S/C14H24O7/c1-13(2,3)12(20)21-9-14(8-17,10(18)4-6-15)11(19)5-7-16/h15-17H,4-9H2,1-3H3
InChIKeyNWHOYISSQGCLNT-UHFFFAOYSA-N
MW304.34 g/mol
LogP-0.54
Rot. Bonds9

About [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate

[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate (PubChem CID 89007902) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate
PubChem CID89007902
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CO)(C(=O)CCO)C(=O)CCO
InChIInChI=1S/C14H24O7/c1-13(2,3)12(20)21-9-14(8-17,10(18)4-6-15)11(19)5-7-16/h15-17H,4-9H2,1-3H3
InChIKeyNWHOYISSQGCLNT-UHFFFAOYSA-N
XLogP-0.54
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate (CID 89007902) is [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(CO)(C(=O)CCO)C(=O)CCO.
What is the InChIKey of [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate?
The InChIKey is NWHOYISSQGCLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O7/c1-13(2,3)12(20)21-9-14(8-17,10(18)4-6-15)11(19)5-7-16/h15-17H,4-9H2,1-3H3.
What are the key properties of [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate?
[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate has a molecular weight of 304.34 g/mol, XLogP of -0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89007902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).