(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid

C8H14O3 — CID 146682851

IUPAC(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
SMILESC[C@H](O)C(C)(C)/C=C/C(=O)O
InChIInChI=1S/C8H14O3/c1-6(9)8(2,3)5-4-7(10)11/h4-6,9H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1
InChIKeyCZVIGISAALDFFI-OVCGOVNKSA-N
MW158.20 g/mol
LogP1.03
Rot. Bonds3

About (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid

(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid (PubChem CID 146682851) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
PubChem CID146682851
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
SMILESC[C@H](O)C(C)(C)/C=C/C(=O)O
InChIInChI=1S/C8H14O3/c1-6(9)8(2,3)5-4-7(10)11/h4-6,9H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1
InChIKeyCZVIGISAALDFFI-OVCGOVNKSA-N
XLogP1.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid?
The IUPAC name of (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid (CID 146682851) is (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid?
The canonical SMILES for (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid is C[C@H](O)C(C)(C)/C=C/C(=O)O.
What is the InChIKey of (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid?
The InChIKey is CZVIGISAALDFFI-OVCGOVNKSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(9)8(2,3)5-4-7(10)11/h4-6,9H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1.
What are the key properties of (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid?
(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid is sourced from PubChem (CID 146682851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).