ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate

C12H24O4 — CID 102437107

IUPACethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate
SMILESCCOC(=O)C[C@@H](CC)O[C@@H](C)C[C@@H](C)O
InChIInChI=1S/C12H24O4/c1-5-11(8-12(14)15-6-2)16-10(4)7-9(3)13/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyAIKHRFDYTKGAHH-OUAUKWLOSA-N
MW232.32 g/mol
LogP1.89
Rot. Bonds8

About ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate

ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate (PubChem CID 102437107) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate
PubChem CID102437107
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nameethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate
SMILESCCOC(=O)C[C@@H](CC)O[C@@H](C)C[C@@H](C)O
InChIInChI=1S/C12H24O4/c1-5-11(8-12(14)15-6-2)16-10(4)7-9(3)13/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyAIKHRFDYTKGAHH-OUAUKWLOSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate
CID 102437108
ethyl 3-carbamoyloxybutanoate
CID 88785770
ethyl 4-hydroxypentan-2-yl carbonate
CID 131742457
(2R,4R)-4-heptan-4-yloxypentan-2-ol
CID 134978690
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
bis(butan-2-ol);ethyl acetate
CID 139558654
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate
CID 25241073
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate?
The IUPAC name of ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate (CID 102437107) is ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate.
What is the SMILES notation for ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate?
The canonical SMILES for ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate is CCOC(=O)C[C@@H](CC)O[C@@H](C)C[C@@H](C)O.
What is the InChIKey of ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate?
The InChIKey is AIKHRFDYTKGAHH-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-11(8-12(14)15-6-2)16-10(4)7-9(3)13/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate?
ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate has a molecular weight of 232.32 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate is sourced from PubChem (CID 102437107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).