3-hydroxy-3,5-dimethylhex-4-enoic acid

C8H14O3 — CID 65440645

IUPAC3-hydroxy-3,5-dimethylhex-4-enoic acid
SMILESCC(C)=CC(C)(O)CC(=O)O
InChIInChI=1S/C8H14O3/c1-6(2)4-8(3,11)5-7(9)10/h4,11H,5H2,1-3H3,(H,9,10)
InChIKeyILZGEEOJOFFPQP-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.18
Rot. Bonds3

About 3-hydroxy-3,5-dimethylhex-4-enoic acid

3-hydroxy-3,5-dimethylhex-4-enoic acid (PubChem CID 65440645) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-hydroxy-3,5-dimethylhex-4-enoic acid.

Molecular Properties

Compound Name3-hydroxy-3,5-dimethylhex-4-enoic acid
PubChem CID65440645
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-hydroxy-3,5-dimethylhex-4-enoic acid
SMILESCC(C)=CC(C)(O)CC(=O)O
InChIInChI=1S/C8H14O3/c1-6(2)4-8(3,11)5-7(9)10/h4,11H,5H2,1-3H3,(H,9,10)
InChIKeyILZGEEOJOFFPQP-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6,6-tetramethylhept-2-en-4-ol
CID 130892314
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
3-hydroxy-3-iodobutanoic acid
CID 174497141
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid
CID 64671332
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid
CID 162954909
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,5-dimethylhex-4-enoic acid?
The IUPAC name of 3-hydroxy-3,5-dimethylhex-4-enoic acid (CID 65440645) is 3-hydroxy-3,5-dimethylhex-4-enoic acid.
What is the SMILES notation for 3-hydroxy-3,5-dimethylhex-4-enoic acid?
The canonical SMILES for 3-hydroxy-3,5-dimethylhex-4-enoic acid is CC(C)=CC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3,5-dimethylhex-4-enoic acid?
The InChIKey is ILZGEEOJOFFPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)4-8(3,11)5-7(9)10/h4,11H,5H2,1-3H3,(H,9,10).
What are the key properties of 3-hydroxy-3,5-dimethylhex-4-enoic acid?
3-hydroxy-3,5-dimethylhex-4-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,5-dimethylhex-4-enoic acid is sourced from PubChem (CID 65440645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).