pent-4-en-2-yl 2,2-dichloroacetate

C7H10Cl2O2 — CID 527607

IUPACpent-4-en-2-yl 2,2-dichloroacetate
SMILESC=CCC(C)OC(=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-3-4-5(2)11-7(10)6(8)9/h3,5-6H,1,4H2,2H3
InChIKeyUSCBFFDOXIGWRO-UHFFFAOYSA-N
MW197.06 g/mol
LogP2.30
Rot. Bonds4

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

pent-4-en-2-yl 2,2-dichloroacetate (PubChem CID 527607) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is pent-4-en-2-yl 2,2-dichloroacetate.

Molecular Properties

Compound Namepent-4-en-2-yl 2,2-dichloroacetate
PubChem CID527607
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Namepent-4-en-2-yl 2,2-dichloroacetate
SMILESC=CCC(C)OC(=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-3-4-5(2)11-7(10)6(8)9/h3,5-6H,1,4H2,2H3
InChIKeyUSCBFFDOXIGWRO-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 52.30
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

Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
3-Buten-1-ol, chloroacetate
CID 527591
3-Buten-1-ol, dichloroacetate
CID 527593
4-Penten-1-ol, dichloroacetate
CID 527600
4-Penten-2-ol, chloroacetate
CID 527605
4-Penten-2-ol, trichloroacetate
CID 527609
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674
(E)-3-Hexen-1-ol, dichloroacetate
CID 5352554
(Z)-3-Hexen-1-ol, dichloroacetate
CID 5352560
Ethyl 2-chlorobut-3-enoate
CID 11367084
Hex-5-en-3-yl 2-chloroacetate
CID 13429786

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 2,2-dichloroacetate?
The IUPAC name of pent-4-en-2-yl 2,2-dichloroacetate (CID 527607) is pent-4-en-2-yl 2,2-dichloroacetate.
What is the SMILES notation for pent-4-en-2-yl 2,2-dichloroacetate?
The canonical SMILES for pent-4-en-2-yl 2,2-dichloroacetate is C=CCC(C)OC(=O)C(Cl)Cl.
What is the InChIKey of pent-4-en-2-yl 2,2-dichloroacetate?
The InChIKey is USCBFFDOXIGWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-3-4-5(2)11-7(10)6(8)9/h3,5-6H,1,4H2,2H3.
What are the key properties of pent-4-en-2-yl 2,2-dichloroacetate?
pent-4-en-2-yl 2,2-dichloroacetate has a molecular weight of 197.06 g/mol, XLogP of 2.30, 4 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-dichloroacetate is sourced from PubChem (CID 527607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).