diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate

C14H26O5 — CID 103972941

IUPACdiethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CCCCO)(C(=O)OCC)C(C)C
InChIInChI=1S/C14H26O5/c1-5-18-12(16)14(11(3)4,9-7-8-10-15)13(17)19-6-2/h11,15H,5-10H2,1-4H3
InChIKeyVNVHRRHASXTFIK-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.92
Rot. Bonds9

About diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate

diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate (PubChem CID 103972941) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
PubChem CID103972941
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namediethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CCCCO)(C(=O)OCC)C(C)C
InChIInChI=1S/C14H26O5/c1-5-18-12(16)14(11(3)4,9-7-8-10-15)13(17)19-6-2/h11,15H,5-10H2,1-4H3
InChIKeyVNVHRRHASXTFIK-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.92
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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Related Compounds

diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
ethyl 2,2-difluoro-12-hydroxydodecanoate
CID 15076440
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate
CID 73055761
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate (CID 103972941) is diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate is CCOC(=O)C(CCCCO)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate?
The InChIKey is VNVHRRHASXTFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-5-18-12(16)14(11(3)4,9-7-8-10-15)13(17)19-6-2/h11,15H,5-10H2,1-4H3.
What are the key properties of diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate?
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate has a molecular weight of 274.36 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 103972941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).