diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate

C13H24O5 — CID 103972566

IUPACdiethyl 2-(5-hydroxypentyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCCCCO)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-4-17-11(15)13(3,12(16)18-5-2)9-7-6-8-10-14/h14H,4-10H2,1-3H3
InChIKeyJRAXXDGTWOYGMD-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.67
Rot. Bonds9

About diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate

diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate (PubChem CID 103972566) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(5-hydroxypentyl)-2-methylpropanedioate
PubChem CID103972566
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namediethyl 2-(5-hydroxypentyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCCCCO)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-4-17-11(15)13(3,12(16)18-5-2)9-7-6-8-10-14/h14H,4-10H2,1-3H3
InChIKeyJRAXXDGTWOYGMD-UHFFFAOYSA-N
XLogP1.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate (CID 103972566) is diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate is CCOC(=O)C(C)(CCCCCO)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate?
The InChIKey is JRAXXDGTWOYGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-4-17-11(15)13(3,12(16)18-5-2)9-7-6-8-10-14/h14H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate?
diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate has a molecular weight of 260.33 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate is sourced from PubChem (CID 103972566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).