5-hydroxy-4,4-dimethylhex-2-enoic acid

C8H14O3 — CID 163125157

IUPAC5-hydroxy-4,4-dimethylhex-2-enoic acid
SMILESCC(O)C(C)(C)C=CC(=O)O
InChIInChI=1S/C8H14O3/c1-6(9)8(2,3)5-4-7(10)11/h4-6,9H,1-3H3,(H,10,11)
InChIKeyCZVIGISAALDFFI-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.03
Rot. Bonds3

About 5-hydroxy-4,4-dimethylhex-2-enoic acid

5-hydroxy-4,4-dimethylhex-2-enoic acid (PubChem CID 163125157) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-hydroxy-4,4-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-4,4-dimethylhex-2-enoic acid
PubChem CID163125157
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-hydroxy-4,4-dimethylhex-2-enoic acid
SMILESCC(O)C(C)(C)C=CC(=O)O
InChIInChI=1S/C8H14O3/c1-6(9)8(2,3)5-4-7(10)11/h4-6,9H,1-3H3,(H,10,11)
InChIKeyCZVIGISAALDFFI-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 146682851
(E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid
CID 23807583
(E)-4-amino-4-methylpent-2-enoic acid
CID 23441306
3,3-dimethylhex-4-en-2-ol
CID 85445269
(E)-3,3-dimethylhex-4-en-2-ol
CID 12835180
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
CID 130200412
(Z)-4-methoxy-4-methylpent-2-enoic acid
CID 175756379
(E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid
CID 71508063
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
4,4,8,8-tetramethylundeca-2,9-dienedioic acid
CID 91417324

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,4-dimethylhex-2-enoic acid?
The IUPAC name of 5-hydroxy-4,4-dimethylhex-2-enoic acid (CID 163125157) is 5-hydroxy-4,4-dimethylhex-2-enoic acid.
What is the SMILES notation for 5-hydroxy-4,4-dimethylhex-2-enoic acid?
The canonical SMILES for 5-hydroxy-4,4-dimethylhex-2-enoic acid is CC(O)C(C)(C)C=CC(=O)O.
What is the InChIKey of 5-hydroxy-4,4-dimethylhex-2-enoic acid?
The InChIKey is CZVIGISAALDFFI-UHFFFAOYSA-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).
What are the key properties of 5-hydroxy-4,4-dimethylhex-2-enoic acid?
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 5-hydroxy-4,4-dimethylhex-2-enoic acid is sourced from PubChem (CID 163125157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).