ethyl (5R)-3-hydroxy-5-methylheptanoate

C10H20O3 — CID 11679950

IUPACethyl (5R)-3-hydroxy-5-methylheptanoate
SMILESCCOC(=O)CC(O)C[C@H](C)CC
InChIInChI=1S/C10H20O3/c1-4-8(3)6-9(11)7-10(12)13-5-2/h8-9,11H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyDMCKQWIIRWJVCD-VEDVMXKPSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds6

About ethyl (5R)-3-hydroxy-5-methylheptanoate

ethyl (5R)-3-hydroxy-5-methylheptanoate (PubChem CID 11679950) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethyl (5R)-3-hydroxy-5-methylheptanoate.

Molecular Properties

Compound Nameethyl (5R)-3-hydroxy-5-methylheptanoate
PubChem CID11679950
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameethyl (5R)-3-hydroxy-5-methylheptanoate
SMILESCCOC(=O)CC(O)C[C@H](C)CC
InChIInChI=1S/C10H20O3/c1-4-8(3)6-9(11)7-10(12)13-5-2/h8-9,11H,4-7H2,1-3H3/t8-,9?/m1/s1
InChIKeyDMCKQWIIRWJVCD-VEDVMXKPSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
CID 24795324
ethyl (2S)-2-amino-4-methylhexanoate
CID 86635246
diethyl propanedioate;3-methylpentane
CID 174912983
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
diethyl 3-methylheptanedioate
CID 121008602
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-hydroxy-5-methylheptanoate?
The IUPAC name of ethyl (5R)-3-hydroxy-5-methylheptanoate (CID 11679950) is ethyl (5R)-3-hydroxy-5-methylheptanoate.
What is the SMILES notation for ethyl (5R)-3-hydroxy-5-methylheptanoate?
The canonical SMILES for ethyl (5R)-3-hydroxy-5-methylheptanoate is CCOC(=O)CC(O)C[C@H](C)CC.
What is the InChIKey of ethyl (5R)-3-hydroxy-5-methylheptanoate?
The InChIKey is DMCKQWIIRWJVCD-VEDVMXKPSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-8(3)6-9(11)7-10(12)13-5-2/h8-9,11H,4-7H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of ethyl (5R)-3-hydroxy-5-methylheptanoate?
ethyl (5R)-3-hydroxy-5-methylheptanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-hydroxy-5-methylheptanoate is sourced from PubChem (CID 11679950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).