5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid

C17H32O5 — CID 175693184

IUPAC5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid
SMILESCCCC(CC(CO)COC(=O)C(C)(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C17H32O5/c1-7-8-13(17(5,6)14(19)20)9-12(10-18)11-22-15(21)16(2,3)4/h12-13,18H,7-11H2,1-6H3,(H,19,20)
InChIKeyLTPXMAGLRZFHPE-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.10
Rot. Bonds9

About 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid

5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid (PubChem CID 175693184) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid
PubChem CID175693184
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid
SMILESCCCC(CC(CO)COC(=O)C(C)(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C17H32O5/c1-7-8-13(17(5,6)14(19)20)9-12(10-18)11-22-15(21)16(2,3)4/h12-13,18H,7-11H2,1-6H3,(H,19,20)
InChIKeyLTPXMAGLRZFHPE-UHFFFAOYSA-N
XLogP3.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
[(2R,3S)-2-hydroxy-3-propylheptyl] 2,2-dimethylpropanoate
CID 10244256
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
[(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate
CID 10568923
6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid
CID 166652046
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid
CID 87324997
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid?
The IUPAC name of 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid (CID 175693184) is 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid is CCCC(CC(CO)COC(=O)C(C)(C)C)C(C)(C)C(=O)O.
What is the InChIKey of 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid?
The InChIKey is LTPXMAGLRZFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-7-8-13(17(5,6)14(19)20)9-12(10-18)11-22-15(21)16(2,3)4/h12-13,18H,7-11H2,1-6H3,(H,19,20).
What are the key properties of 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid?
5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid has a molecular weight of 316.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyloxymethyl)-6-hydroxy-2,2-dimethyl-3-propylhexanoic acid is sourced from PubChem (CID 175693184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).