3-hydroxy-2,2,4-trimethylpent-4-enoic acid

C8H14O3 — CID 13152662

IUPAC3-hydroxy-2,2,4-trimethylpent-4-enoic acid
SMILESC=C(C)C(O)C(C)(C)C(=O)O
InChIInChI=1S/C8H14O3/c1-5(2)6(9)8(3,4)7(10)11/h6,9H,1H2,2-4H3,(H,10,11)
InChIKeyKLJZRFMNZDGYPZ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.03
Rot. Bonds3

About 3-hydroxy-2,2,4-trimethylpent-4-enoic acid

3-hydroxy-2,2,4-trimethylpent-4-enoic acid (PubChem CID 13152662) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-hydroxy-2,2,4-trimethylpent-4-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2,2,4-trimethylpent-4-enoic acid
PubChem CID13152662
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-hydroxy-2,2,4-trimethylpent-4-enoic acid
SMILESC=C(C)C(O)C(C)(C)C(=O)O
InChIInChI=1S/C8H14O3/c1-5(2)6(9)8(3,4)7(10)11/h6,9H,1H2,2-4H3,(H,10,11)
InChIKeyKLJZRFMNZDGYPZ-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,4-trimethylpent-4-enoic acid?
The IUPAC name of 3-hydroxy-2,2,4-trimethylpent-4-enoic acid (CID 13152662) is 3-hydroxy-2,2,4-trimethylpent-4-enoic acid.
What is the SMILES notation for 3-hydroxy-2,2,4-trimethylpent-4-enoic acid?
The canonical SMILES for 3-hydroxy-2,2,4-trimethylpent-4-enoic acid is C=C(C)C(O)C(C)(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2,2,4-trimethylpent-4-enoic acid?
The InChIKey is KLJZRFMNZDGYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(2)6(9)8(3,4)7(10)11/h6,9H,1H2,2-4H3,(H,10,11).
What are the key properties of 3-hydroxy-2,2,4-trimethylpent-4-enoic acid?
3-hydroxy-2,2,4-trimethylpent-4-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 3-hydroxy-2,2,4-trimethylpent-4-enoic acid is sourced from PubChem (CID 13152662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).