6-hydroxy-6-methyloct-7-enoic acid

C9H16O3 — CID 129107319

IUPAC6-hydroxy-6-methyloct-7-enoic acid
SMILESC=CC(C)(O)CCCCC(=O)O
InChIInChI=1S/C9H16O3/c1-3-9(2,12)7-5-4-6-8(10)11/h3,12H,1,4-7H2,2H3,(H,10,11)
InChIKeyBEFQFYAOTUQPSU-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.57
Rot. Bonds6

About 6-hydroxy-6-methyloct-7-enoic acid

6-hydroxy-6-methyloct-7-enoic acid (PubChem CID 129107319) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-hydroxy-6-methyloct-7-enoic acid.

Molecular Properties

Compound Name6-hydroxy-6-methyloct-7-enoic acid
PubChem CID129107319
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-hydroxy-6-methyloct-7-enoic acid
SMILESC=CC(C)(O)CCCCC(=O)O
InChIInChI=1S/C9H16O3/c1-3-9(2,12)7-5-4-6-8(10)11/h3,12H,1,4-7H2,2H3,(H,10,11)
InChIKeyBEFQFYAOTUQPSU-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-methyloct-7-enoic acid?
The IUPAC name of 6-hydroxy-6-methyloct-7-enoic acid (CID 129107319) is 6-hydroxy-6-methyloct-7-enoic acid.
What is the SMILES notation for 6-hydroxy-6-methyloct-7-enoic acid?
The canonical SMILES for 6-hydroxy-6-methyloct-7-enoic acid is C=CC(C)(O)CCCCC(=O)O.
What is the InChIKey of 6-hydroxy-6-methyloct-7-enoic acid?
The InChIKey is BEFQFYAOTUQPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-9(2,12)7-5-4-6-8(10)11/h3,12H,1,4-7H2,2H3,(H,10,11).
What are the key properties of 6-hydroxy-6-methyloct-7-enoic acid?
6-hydroxy-6-methyloct-7-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-methyloct-7-enoic acid is sourced from PubChem (CID 129107319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).