2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate

C15H31NO5 — CID 90981504

IUPAC2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate
SMILESCCOC(CCO)(CC(C)C(=O)OCCN(C)C)OCC
InChIInChI=1S/C15H31NO5/c1-6-20-15(8-10-17,21-7-2)12-13(3)14(18)19-11-9-16(4)5/h13,17H,6-12H2,1-5H3
InChIKeyHJVYBXGLBPVQMF-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.27
Rot. Bonds12

About 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate

2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate (PubChem CID 90981504) has the molecular formula C15H31NO5 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate
PubChem CID90981504
Molecular FormulaC15H31NO5
Molecular Weight305.42 g/mol
Exact Mass305.22
IUPAC Name2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate
SMILESCCOC(CCO)(CC(C)C(=O)OCCN(C)C)OCC
InChIInChI=1S/C15H31NO5/c1-6-20-15(8-10-17,21-7-2)12-13(3)14(18)19-11-9-16(4)5/h13,17H,6-12H2,1-5H3
InChIKeyHJVYBXGLBPVQMF-UHFFFAOYSA-N
XLogP1.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate?
The IUPAC name of 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate (CID 90981504) is 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate is CCOC(CCO)(CC(C)C(=O)OCCN(C)C)OCC.
What is the InChIKey of 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate?
The InChIKey is HJVYBXGLBPVQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO5/c1-6-20-15(8-10-17,21-7-2)12-13(3)14(18)19-11-9-16(4)5/h13,17H,6-12H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate?
2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate has a molecular weight of 305.42 g/mol, XLogP of 1.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4,4-diethoxy-6-hydroxy-2-methylhexanoate is sourced from PubChem (CID 90981504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).