[2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate

C11H21NO4 — CID 123472845

IUPAC[2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate
SMILESCC(CCCCO)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C11H21NO4/c1-9(6-4-5-7-13)11(15)16-8-10(14)12(2)3/h9,13H,4-8H2,1-3H3
InChIKeyQPGFWIHNFVLZFH-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.42
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate

[2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate (PubChem CID 123472845) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate
PubChem CID123472845
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate
SMILESCC(CCCCO)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C11H21NO4/c1-9(6-4-5-7-13)11(15)16-8-10(14)12(2)3/h9,13H,4-8H2,1-3H3
InChIKeyQPGFWIHNFVLZFH-UHFFFAOYSA-N
XLogP0.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate
CID 123290772
ethyl 2-methylhexanoate
CID 12714009
cycloheptyl 6-hydroxy-2-methylhexanoate
CID 122575742
11-hydroxy-N,N-dimethylundecanamide
CID 14819907
12-hydroxy-N,N-dimethyldodecanamide
CID 14819908
N,N-dimethyl-2-(3-methyl-2-oxobutoxy)acetamide
CID 170609899
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984
acetic acid;ethyl 2-methyldecanoate
CID 175237590
2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate
CID 122575744
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
diethyl 2-methylhexanedioate
CID 568427

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate (CID 123472845) is [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate is CC(CCCCO)C(=O)OCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate?
The InChIKey is QPGFWIHNFVLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-9(6-4-5-7-13)11(15)16-8-10(14)12(2)3/h9,13H,4-8H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate?
[2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate has a molecular weight of 231.29 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 6-hydroxy-2-methylhexanoate is sourced from PubChem (CID 123472845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).