5-hydroxy-5,6,6-trimethylhept-2-enoic acid

C10H18O3 — CID 86133569

IUPAC5-hydroxy-5,6,6-trimethylhept-2-enoic acid
SMILESCC(C)(C)C(C)(O)CC=CC(=O)O
InChIInChI=1S/C10H18O3/c1-9(2,3)10(4,13)7-5-6-8(11)12/h5-6,13H,7H2,1-4H3,(H,11,12)
InChIKeyQAIACOORVZUSEN-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.81
Rot. Bonds3

About 5-hydroxy-5,6,6-trimethylhept-2-enoic acid

5-hydroxy-5,6,6-trimethylhept-2-enoic acid (PubChem CID 86133569) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 5-hydroxy-5,6,6-trimethylhept-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-5,6,6-trimethylhept-2-enoic acid
PubChem CID86133569
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name5-hydroxy-5,6,6-trimethylhept-2-enoic acid
SMILESCC(C)(C)C(C)(O)CC=CC(=O)O
InChIInChI=1S/C10H18O3/c1-9(2,3)10(4,13)7-5-6-8(11)12/h5-6,13H,7H2,1-4H3,(H,11,12)
InChIKeyQAIACOORVZUSEN-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.81
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

6-Hydroxy-2,6-dimethyl-2,7-Octadienoic acid
CID 6365350
Menthiafolic acid, (S)-
CID 10845194
6-Hydroxy-2,6-dimethylocta-2,7-dienoic acid
CID 3015413
4-(2,2,3-Trimethyl-3-cyclopenten-1-yl)butenoic acid
CID 25221054
4-Tert-butylcyclohexa-1,5-diene-1-carboxylic acid
CID 12613376
(E)-6,6-dimethylhept-2-enoic acid
CID 116865891
4-(2,2,3-Trimethylcyclopent-3-EN-1-YL)but-2-enoic acid
CID 53426129
(E)-5-hydroxy-5-methylhept-2-enoic acid
CID 13460027
(2E)-4-hydroxy-4,8-dimethylnona-2,7-dienoic acid
CID 15941345
5-Hydroxy-5-methyl-2-nonenoic acid
CID 129727394
4-Hydroxy-4-(2-methylpent-4-en-2-yl)cyclohexa-2,5-dien-1-one
CID 177853871
5,7,7-Trimethyl-2-octenoic acid
CID 3020486

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5,6,6-trimethylhept-2-enoic acid?
The IUPAC name of 5-hydroxy-5,6,6-trimethylhept-2-enoic acid (CID 86133569) is 5-hydroxy-5,6,6-trimethylhept-2-enoic acid.
What is the SMILES notation for 5-hydroxy-5,6,6-trimethylhept-2-enoic acid?
The canonical SMILES for 5-hydroxy-5,6,6-trimethylhept-2-enoic acid is CC(C)(C)C(C)(O)CC=CC(=O)O.
What is the InChIKey of 5-hydroxy-5,6,6-trimethylhept-2-enoic acid?
The InChIKey is QAIACOORVZUSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2,3)10(4,13)7-5-6-8(11)12/h5-6,13H,7H2,1-4H3,(H,11,12).
What are the key properties of 5-hydroxy-5,6,6-trimethylhept-2-enoic acid?
5-hydroxy-5,6,6-trimethylhept-2-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5,6,6-trimethylhept-2-enoic acid is sourced from PubChem (CID 86133569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).