2,4-dimethylpent-3-enoic acid;hydrochloride

C7H13ClO2 — CID 175476530

IUPAC2,4-dimethylpent-3-enoic acid;hydrochloride
SMILESCC(C)=CC(C)C(=O)O.Cl
InChIInChI=1S/C7H12O2.ClH/c1-5(2)4-6(3)7(8)9;/h4,6H,1-3H3,(H,8,9);1H
InChIKeyJAZQLYMIIXHNNW-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.10
Rot. Bonds2

About 2,4-dimethylpent-3-enoic acid;hydrochloride

2,4-dimethylpent-3-enoic acid;hydrochloride (PubChem CID 175476530) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 2,4-dimethylpent-3-enoic acid;hydrochloride.

Molecular Properties

Compound Name2,4-dimethylpent-3-enoic acid;hydrochloride
PubChem CID175476530
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name2,4-dimethylpent-3-enoic acid;hydrochloride
SMILESCC(C)=CC(C)C(=O)O.Cl
InChIInChI=1S/C7H12O2.ClH/c1-5(2)4-6(3)7(8)9;/h4,6H,1-3H3,(H,8,9);1H
InChIKeyJAZQLYMIIXHNNW-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.10
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 2,4-dimethylpent-3-enoic acid;hydrochloride?
The IUPAC name of 2,4-dimethylpent-3-enoic acid;hydrochloride (CID 175476530) is 2,4-dimethylpent-3-enoic acid;hydrochloride.
What is the SMILES notation for 2,4-dimethylpent-3-enoic acid;hydrochloride?
The canonical SMILES for 2,4-dimethylpent-3-enoic acid;hydrochloride is CC(C)=CC(C)C(=O)O.Cl.
What is the InChIKey of 2,4-dimethylpent-3-enoic acid;hydrochloride?
The InChIKey is JAZQLYMIIXHNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.ClH/c1-5(2)4-6(3)7(8)9;/h4,6H,1-3H3,(H,8,9);1H.
What are the key properties of 2,4-dimethylpent-3-enoic acid;hydrochloride?
2,4-dimethylpent-3-enoic acid;hydrochloride has a molecular weight of 164.63 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpent-3-enoic acid;hydrochloride is sourced from PubChem (CID 175476530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).