diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate

C16H30O5 — CID 103972788

IUPACdiethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CCCCCO)(CC(C)C)C(=O)OCC
InChIInChI=1S/C16H30O5/c1-5-20-14(18)16(12-13(3)4,15(19)21-6-2)10-8-7-9-11-17/h13,17H,5-12H2,1-4H3
InChIKeyKVUNAVUXDHBJNZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.70
Rot. Bonds11

About diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate

diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate (PubChem CID 103972788) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
PubChem CID103972788
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Namediethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CCCCCO)(CC(C)C)C(=O)OCC
InChIInChI=1S/C16H30O5/c1-5-20-14(18)16(12-13(3)4,15(19)21-6-2)10-8-7-9-11-17/h13,17H,5-12H2,1-4H3
InChIKeyKVUNAVUXDHBJNZ-UHFFFAOYSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.70
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-(2-methylpropyl)propanedioate?
The IUPAC name of diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate (CID 103972788) is diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate?
The canonical SMILES for diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate is CCOC(=O)C(CCCCCO)(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate?
The InChIKey is KVUNAVUXDHBJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-5-20-14(18)16(12-13(3)4,15(19)21-6-2)10-8-7-9-11-17/h13,17H,5-12H2,1-4H3.
What are the key properties of diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate?
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate has a molecular weight of 302.41 g/mol, XLogP of 2.70, 11 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-(2-methylpropyl)propanedioate is sourced from PubChem (CID 103972788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).