(E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid

C7H12O3 — CID 14035566

IUPAC(E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid
SMILESC/C=C/[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-6(8)5(2)7(9)10/h3-6,8H,1-2H3,(H,9,10)/b4-3+/t5-,6+/m0/s1
InChIKeyMOILFTNPYDAQJN-NBZFHMRBSA-N
MW144.17 g/mol
LogP0.64
Rot. Bonds3

About (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid

(E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid (PubChem CID 14035566) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid
PubChem CID14035566
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid
SMILESC/C=C/[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-6(8)5(2)7(9)10/h3-6,8H,1-2H3,(H,9,10)/b4-3+/t5-,6+/m0/s1
InChIKeyMOILFTNPYDAQJN-NBZFHMRBSA-N
XLogP0.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.64
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 (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid?
The IUPAC name of (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid (CID 14035566) is (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid.
What is the SMILES notation for (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid?
The canonical SMILES for (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid is C/C=C/[C@@H](O)[C@H](C)C(=O)O.
What is the InChIKey of (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid?
The InChIKey is MOILFTNPYDAQJN-NBZFHMRBSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(8)5(2)7(9)10/h3-6,8H,1-2H3,(H,9,10)/b4-3+/t5-,6+/m0/s1.
What are the key properties of (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid?
(E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid has a molecular weight of 144.17 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid is sourced from PubChem (CID 14035566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).