2-chloro-2-methylpent-4-enoic acid

C6H9ClO2 — CID 12935820

IUPAC2-chloro-2-methylpent-4-enoic acid
SMILESC=CCC(C)(Cl)C(=O)O
InChIInChI=1S/C6H9ClO2/c1-3-4-6(2,7)5(8)9/h3H,1,4H2,2H3,(H,8,9)
InChIKeyXYUBSXBWIROQNF-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.64
Rot. Bonds3

About 2-chloro-2-methylpent-4-enoic acid

2-chloro-2-methylpent-4-enoic acid (PubChem CID 12935820) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 2-chloro-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-chloro-2-methylpent-4-enoic acid
PubChem CID12935820
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name2-chloro-2-methylpent-4-enoic acid
SMILESC=CCC(C)(Cl)C(=O)O
InChIInChI=1S/C6H9ClO2/c1-3-4-6(2,7)5(8)9/h3H,1,4H2,2H3,(H,8,9)
InChIKeyXYUBSXBWIROQNF-UHFFFAOYSA-N
XLogP1.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methylpent-4-enoic acid?
The IUPAC name of 2-chloro-2-methylpent-4-enoic acid (CID 12935820) is 2-chloro-2-methylpent-4-enoic acid.
What is the SMILES notation for 2-chloro-2-methylpent-4-enoic acid?
The canonical SMILES for 2-chloro-2-methylpent-4-enoic acid is C=CCC(C)(Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-methylpent-4-enoic acid?
The InChIKey is XYUBSXBWIROQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-4-6(2,7)5(8)9/h3H,1,4H2,2H3,(H,8,9).
What are the key properties of 2-chloro-2-methylpent-4-enoic acid?
2-chloro-2-methylpent-4-enoic acid has a molecular weight of 148.59 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylpent-4-enoic acid is sourced from PubChem (CID 12935820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).