(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride

C8H12Cl2O — CID 91998874

IUPAC(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride
SMILESCC(C)[C@H](C/C=C/Cl)C(=O)Cl
InChIInChI=1S/C8H12Cl2O/c1-6(2)7(8(10)11)4-3-5-9/h3,5-7H,4H2,1-2H3/b5-3+/t7-/m0/s1
InChIKeyVSGPLKYLPCEBHQ-MZTFZBDOSA-N
MW195.09 g/mol
LogP3.17
Rot. Bonds4

About (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride

(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride (PubChem CID 91998874) has the molecular formula C8H12Cl2O and a molecular weight of 195.09 g/mol. Its IUPAC name is (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride.

Molecular Properties

Compound Name(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride
PubChem CID91998874
Molecular FormulaC8H12Cl2O
Molecular Weight195.09 g/mol
Exact Mass194.03
IUPAC Name(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride
SMILESCC(C)[C@H](C/C=C/Cl)C(=O)Cl
InChIInChI=1S/C8H12Cl2O/c1-6(2)7(8(10)11)4-3-5-9/h3,5-7H,4H2,1-2H3/b5-3+/t7-/m0/s1
InChIKeyVSGPLKYLPCEBHQ-MZTFZBDOSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride 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 (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride?
The IUPAC name of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride (CID 91998874) is (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride.
What is the SMILES notation for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride?
The canonical SMILES for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride is CC(C)[C@H](C/C=C/Cl)C(=O)Cl.
What is the InChIKey of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride?
The InChIKey is VSGPLKYLPCEBHQ-MZTFZBDOSA-N. The full InChI is InChI=1S/C8H12Cl2O/c1-6(2)7(8(10)11)4-3-5-9/h3,5-7H,4H2,1-2H3/b5-3+/t7-/m0/s1.
What are the key properties of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride?
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride has a molecular weight of 195.09 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride is sourced from PubChem (CID 91998874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).