2-tert-butyl-5,5-dichloropent-4-enoic acid

C9H14Cl2O2 — CID 71374735

IUPAC2-tert-butyl-5,5-dichloropent-4-enoic acid
SMILESCC(C)(C)C(CC=C(Cl)Cl)C(=O)O
InChIInChI=1S/C9H14Cl2O2/c1-9(2,3)6(8(12)13)4-5-7(10)11/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyIAVFVIPRVMLAOF-UHFFFAOYSA-N
MW225.11 g/mol
LogP3.44
Rot. Bonds3

About 2-tert-butyl-5,5-dichloropent-4-enoic acid

2-tert-butyl-5,5-dichloropent-4-enoic acid (PubChem CID 71374735) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is 2-tert-butyl-5,5-dichloropent-4-enoic acid.

Molecular Properties

Compound Name2-tert-butyl-5,5-dichloropent-4-enoic acid
PubChem CID71374735
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Name2-tert-butyl-5,5-dichloropent-4-enoic acid
SMILESCC(C)(C)C(CC=C(Cl)Cl)C(=O)O
InChIInChI=1S/C9H14Cl2O2/c1-9(2,3)6(8(12)13)4-5-7(10)11/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyIAVFVIPRVMLAOF-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-5,5-dichloropent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5-dichloropent-4-enoic acid?
The IUPAC name of 2-tert-butyl-5,5-dichloropent-4-enoic acid (CID 71374735) is 2-tert-butyl-5,5-dichloropent-4-enoic acid.
What is the SMILES notation for 2-tert-butyl-5,5-dichloropent-4-enoic acid?
The canonical SMILES for 2-tert-butyl-5,5-dichloropent-4-enoic acid is CC(C)(C)C(CC=C(Cl)Cl)C(=O)O.
What is the InChIKey of 2-tert-butyl-5,5-dichloropent-4-enoic acid?
The InChIKey is IAVFVIPRVMLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-9(2,3)6(8(12)13)4-5-7(10)11/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-tert-butyl-5,5-dichloropent-4-enoic acid?
2-tert-butyl-5,5-dichloropent-4-enoic acid has a molecular weight of 225.11 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,5-dichloropent-4-enoic acid is sourced from PubChem (CID 71374735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).