2,2,5-trimethylhex-4-enoic acid

C9H16O2 — CID 550173

IUPAC2,2,5-trimethylhex-4-enoic acid
SMILESCC(C)=CCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)5-6-9(3,4)8(10)11/h5H,6H2,1-4H3,(H,10,11)
InChIKeyKZXMRHOGIHXVEI-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds3

About 2,2,5-trimethylhex-4-enoic acid

2,2,5-trimethylhex-4-enoic acid (PubChem CID 550173) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,2,5-trimethylhex-4-enoic acid.

Molecular Properties

Compound Name2,2,5-trimethylhex-4-enoic acid
PubChem CID550173
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,2,5-trimethylhex-4-enoic acid
SMILESCC(C)=CCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)5-6-9(3,4)8(10)11/h5H,6H2,1-4H3,(H,10,11)
InChIKeyKZXMRHOGIHXVEI-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylhex-4-enoic acid?
The IUPAC name of 2,2,5-trimethylhex-4-enoic acid (CID 550173) is 2,2,5-trimethylhex-4-enoic acid.
What is the SMILES notation for 2,2,5-trimethylhex-4-enoic acid?
The canonical SMILES for 2,2,5-trimethylhex-4-enoic acid is CC(C)=CCC(C)(C)C(=O)O.
What is the InChIKey of 2,2,5-trimethylhex-4-enoic acid?
The InChIKey is KZXMRHOGIHXVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)5-6-9(3,4)8(10)11/h5H,6H2,1-4H3,(H,10,11).
What are the key properties of 2,2,5-trimethylhex-4-enoic acid?
2,2,5-trimethylhex-4-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylhex-4-enoic acid is sourced from PubChem (CID 550173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).