(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid

C11H20O3 — CID 24754786

IUPAC(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
SMILESC=C[C@@H](C)C[C@@H](C)[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C11H20O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h5,7-10,12H,1,6H2,2-4H3,(H,13,14)/t7-,8-,9+,10-/m1/s1
InChIKeyRIUOLCVFHRBXME-DOLQZWNJSA-N
MW200.28 g/mol
LogP1.92
Rot. Bonds6

About (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid

(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid (PubChem CID 24754786) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid.

Molecular Properties

Compound Name(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
PubChem CID24754786
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
SMILESC=C[C@@H](C)C[C@@H](C)[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C11H20O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h5,7-10,12H,1,6H2,2-4H3,(H,13,14)/t7-,8-,9+,10-/m1/s1
InChIKeyRIUOLCVFHRBXME-DOLQZWNJSA-N
XLogP1.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid?
The IUPAC name of (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid (CID 24754786) is (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid.
What is the SMILES notation for (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid?
The canonical SMILES for (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid is C=C[C@@H](C)C[C@@H](C)[C@@H](O)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid?
The InChIKey is RIUOLCVFHRBXME-DOLQZWNJSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h5,7-10,12H,1,6H2,2-4H3,(H,13,14)/t7-,8-,9+,10-/m1/s1.
What are the key properties of (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid?
(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid has a molecular weight of 200.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid is sourced from PubChem (CID 24754786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).