2,4,6-trimethyloct-2-enoic acid

C11H20O2 — CID 91469791

IUPAC2,4,6-trimethyloct-2-enoic acid
SMILESCCC(C)CC(C)C=C(C)C(=O)O
InChIInChI=1S/C11H20O2/c1-5-8(2)6-9(3)7-10(4)11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyJFYAXXZUKVGZAG-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.09
Rot. Bonds5

About 2,4,6-trimethyloct-2-enoic acid

2,4,6-trimethyloct-2-enoic acid (PubChem CID 91469791) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2,4,6-trimethyloct-2-enoic acid.

Molecular Properties

Compound Name2,4,6-trimethyloct-2-enoic acid
PubChem CID91469791
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2,4,6-trimethyloct-2-enoic acid
SMILESCCC(C)CC(C)C=C(C)C(=O)O
InChIInChI=1S/C11H20O2/c1-5-8(2)6-9(3)7-10(4)11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13)
InChIKeyJFYAXXZUKVGZAG-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyloct-2-enoic acid?
The IUPAC name of 2,4,6-trimethyloct-2-enoic acid (CID 91469791) is 2,4,6-trimethyloct-2-enoic acid.
What is the SMILES notation for 2,4,6-trimethyloct-2-enoic acid?
The canonical SMILES for 2,4,6-trimethyloct-2-enoic acid is CCC(C)CC(C)C=C(C)C(=O)O.
What is the InChIKey of 2,4,6-trimethyloct-2-enoic acid?
The InChIKey is JFYAXXZUKVGZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-8(2)6-9(3)7-10(4)11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 2,4,6-trimethyloct-2-enoic acid?
2,4,6-trimethyloct-2-enoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyloct-2-enoic acid is sourced from PubChem (CID 91469791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).