ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate

C11H22O3 — CID 11008997

IUPACethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate
SMILESCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)O
InChIInChI=1S/C11H22O3/c1-5-14-11(13)9(3)6-8(2)7-10(4)12/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyAPELUWBFAZDKJM-AEJSXWLSSA-N
MW202.29 g/mol
LogP1.98
Rot. Bonds6

About ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate

ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate (PubChem CID 11008997) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate.

Molecular Properties

Compound Nameethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate
PubChem CID11008997
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate
SMILESCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)O
InChIInChI=1S/C11H22O3/c1-5-14-11(13)9(3)6-8(2)7-10(4)12/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyAPELUWBFAZDKJM-AEJSXWLSSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
methyl 6-hydroxy-2,4-dimethylheptanoate
CID 85176475
ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
CID 102183126
ethyl (2R,4S)-2-fluoro-4-hydroxypentanoate
CID 102183129
ethyl 5-(2-methoxypropanoyloxy)-2,4-dimethylpentanoate
CID 20725148
6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
CID 59867004
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate?
The IUPAC name of ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate (CID 11008997) is ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate.
What is the SMILES notation for ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate?
The canonical SMILES for ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate is CCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)O.
What is the InChIKey of ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate?
The InChIKey is APELUWBFAZDKJM-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-14-11(13)9(3)6-8(2)7-10(4)12/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate?
ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate has a molecular weight of 202.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate is sourced from PubChem (CID 11008997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).