(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid

C11H22O3 — CID 14753158

IUPAC(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid
SMILESCC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C11H22O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h7-10,12H,5-6H2,1-4H3,(H,13,14)/t7-,8-,9+,10+/m1/s1
InChIKeyPTBSRFJPVULOFP-IMSYWVGJSA-N
MW202.29 g/mol
LogP2.14
Rot. Bonds6

About (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid

(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid (PubChem CID 14753158) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid
PubChem CID14753158
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid
SMILESCC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C11H22O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h7-10,12H,5-6H2,1-4H3,(H,13,14)/t7-,8-,9+,10+/m1/s1
InChIKeyPTBSRFJPVULOFP-IMSYWVGJSA-N
XLogP2.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid?
The IUPAC name of (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid (CID 14753158) is (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid.
What is the SMILES notation for (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid?
The canonical SMILES for (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid is CC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid?
The InChIKey is PTBSRFJPVULOFP-IMSYWVGJSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h7-10,12H,5-6H2,1-4H3,(H,13,14)/t7-,8-,9+,10+/m1/s1.
What are the key properties of (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid?
(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid has a molecular weight of 202.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid is sourced from PubChem (CID 14753158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).