pent-4-en-2-yl 2,2,2-trichloroacetate

C7H9Cl3O2 — CID 527609

IUPACpent-4-en-2-yl 2,2,2-trichloroacetate
SMILESC=CCC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h3,5H,1,4H2,2H3
InChIKeyKCZJXGKHUZQAHL-UHFFFAOYSA-N
MW231.51 g/mol
LogP2.86
Rot. Bonds3

About pent-4-en-2-yl 2,2,2-trichloroacetate

pent-4-en-2-yl 2,2,2-trichloroacetate (PubChem CID 527609) has the molecular formula C7H9Cl3O2 and a molecular weight of 231.51 g/mol. Its IUPAC name is pent-4-en-2-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namepent-4-en-2-yl 2,2,2-trichloroacetate
PubChem CID527609
Molecular FormulaC7H9Cl3O2
Molecular Weight231.51 g/mol
Exact Mass229.97
IUPAC Namepent-4-en-2-yl 2,2,2-trichloroacetate
SMILESC=CCC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h3,5H,1,4H2,2H3
InChIKeyKCZJXGKHUZQAHL-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Penten-1-ol, trichloroacetate
CID 527602
Pent-4-en-2-yl 2-chloro-2,2-difluoroacetate
CID 140063873
3-Buten-1-ol, trichloroacetate
CID 527595
Propan-2-yl 2,2-dichloropent-4-enoate
CID 135032026
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
3-Buten-1-ol, dichloroacetate
CID 527593
4-Penten-2-ol, chloroacetate
CID 527605
4-Penten-2-ol, dichloroacetate
CID 527607
Hex-5-en-3-yl 2-chloroacetate
CID 13429786
(1,1,1-Trichloro-3-methylpent-4-en-2-yl) acetate
CID 53915233
But-3-en-2-yl 2,2,2-trichloroacetate
CID 12957223
Pent-4-en-2-yl 3,3,3-trichloropropanoate
CID 102386308

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 2,2,2-trichloroacetate?
The IUPAC name of pent-4-en-2-yl 2,2,2-trichloroacetate (CID 527609) is pent-4-en-2-yl 2,2,2-trichloroacetate.
What is the SMILES notation for pent-4-en-2-yl 2,2,2-trichloroacetate?
The canonical SMILES for pent-4-en-2-yl 2,2,2-trichloroacetate is C=CCC(C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of pent-4-en-2-yl 2,2,2-trichloroacetate?
The InChIKey is KCZJXGKHUZQAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h3,5H,1,4H2,2H3.
What are the key properties of pent-4-en-2-yl 2,2,2-trichloroacetate?
pent-4-en-2-yl 2,2,2-trichloroacetate has a molecular weight of 231.51 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 527609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).