pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate

C11H22O3 — CID 3082696

IUPACpentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate
SMILESCCC(CC)OC(=O)[C@@H](C)[C@H](O)CC
InChIInChI=1S/C11H22O3/c1-5-9(6-2)14-11(13)8(4)10(12)7-3/h8-10,12H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeyJZOCRUBSQNZLIW-WCBMZHEXSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds6

About pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate

pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate (PubChem CID 3082696) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namepentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate
PubChem CID3082696
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namepentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate
SMILESCCC(CC)OC(=O)[C@@H](C)[C@H](O)CC
InChIInChI=1S/C11H22O3/c1-5-9(6-2)14-11(13)8(4)10(12)7-3/h8-10,12H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeyJZOCRUBSQNZLIW-WCBMZHEXSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate?
The IUPAC name of pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate (CID 3082696) is pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate?
The canonical SMILES for pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate is CCC(CC)OC(=O)[C@@H](C)[C@H](O)CC.
What is the InChIKey of pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate?
The InChIKey is JZOCRUBSQNZLIW-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-9(6-2)14-11(13)8(4)10(12)7-3/h8-10,12H,5-7H2,1-4H3/t8-,10+/m0/s1.
What are the key properties of pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate?
pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S,3R)-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 3082696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).