2-acetyl-2,5-dimethylhex-4-enoic acid

C10H16O3 — CID 88838035

IUPAC2-acetyl-2,5-dimethylhex-4-enoic acid
SMILESCC(=O)C(C)(CC=C(C)C)C(=O)O
InChIInChI=1S/C10H16O3/c1-7(2)5-6-10(4,8(3)11)9(12)13/h5H,6H2,1-4H3,(H,12,13)
InChIKeyAXEOQIKRELTUGC-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.02
Rot. Bonds4

About 2-acetyl-2,5-dimethylhex-4-enoic acid

2-acetyl-2,5-dimethylhex-4-enoic acid (PubChem CID 88838035) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-acetyl-2,5-dimethylhex-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-2,5-dimethylhex-4-enoic acid
PubChem CID88838035
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-acetyl-2,5-dimethylhex-4-enoic acid
SMILESCC(=O)C(C)(CC=C(C)C)C(=O)O
InChIInChI=1S/C10H16O3/c1-7(2)5-6-10(4,8(3)11)9(12)13/h5H,6H2,1-4H3,(H,12,13)
InChIKeyAXEOQIKRELTUGC-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2,5-dimethylhex-4-enoic acid?
The IUPAC name of 2-acetyl-2,5-dimethylhex-4-enoic acid (CID 88838035) is 2-acetyl-2,5-dimethylhex-4-enoic acid.
What is the SMILES notation for 2-acetyl-2,5-dimethylhex-4-enoic acid?
The canonical SMILES for 2-acetyl-2,5-dimethylhex-4-enoic acid is CC(=O)C(C)(CC=C(C)C)C(=O)O.
What is the InChIKey of 2-acetyl-2,5-dimethylhex-4-enoic acid?
The InChIKey is AXEOQIKRELTUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)5-6-10(4,8(3)11)9(12)13/h5H,6H2,1-4H3,(H,12,13).
What are the key properties of 2-acetyl-2,5-dimethylhex-4-enoic acid?
2-acetyl-2,5-dimethylhex-4-enoic acid has a molecular weight of 184.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2,5-dimethylhex-4-enoic acid is sourced from PubChem (CID 88838035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).