pent-4-en-2-yl 3,3,3-trichloropropanoate

C8H11Cl3O2 — CID 102386308

IUPACpent-4-en-2-yl 3,3,3-trichloropropanoate
SMILESC=CCC(C)OC(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-3-4-6(2)13-7(12)5-8(9,10)11/h3,6H,1,4-5H2,2H3
InChIKeyKAFWVWXQTWZNCM-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.25
Rot. Bonds4

About pent-4-en-2-yl 3,3,3-trichloropropanoate

pent-4-en-2-yl 3,3,3-trichloropropanoate (PubChem CID 102386308) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is pent-4-en-2-yl 3,3,3-trichloropropanoate.

Molecular Properties

Compound Namepent-4-en-2-yl 3,3,3-trichloropropanoate
PubChem CID102386308
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Namepent-4-en-2-yl 3,3,3-trichloropropanoate
SMILESC=CCC(C)OC(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-3-4-6(2)13-7(12)5-8(9,10)11/h3,6H,1,4-5H2,2H3
InChIKeyKAFWVWXQTWZNCM-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.25
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

pent-4-en-2-yl 3-chlorobutanoate
CID 527686
pent-4-en-2-yl 4-chloro-4-oxobutanoate
CID 91710630
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
pent-4-en-2-yl 2,2,2-triaminoacetate
CID 173458415
1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate
CID 91729142
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 86142613
pent-4-en-2-yl 3-amino-3-phenylpropanoate
CID 118867225
[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate
CID 86714915
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
CID 91709173

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 3,3,3-trichloropropanoate?
The IUPAC name of pent-4-en-2-yl 3,3,3-trichloropropanoate (CID 102386308) is pent-4-en-2-yl 3,3,3-trichloropropanoate.
What is the SMILES notation for pent-4-en-2-yl 3,3,3-trichloropropanoate?
The canonical SMILES for pent-4-en-2-yl 3,3,3-trichloropropanoate is C=CCC(C)OC(=O)CC(Cl)(Cl)Cl.
What is the InChIKey of pent-4-en-2-yl 3,3,3-trichloropropanoate?
The InChIKey is KAFWVWXQTWZNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-3-4-6(2)13-7(12)5-8(9,10)11/h3,6H,1,4-5H2,2H3.
What are the key properties of pent-4-en-2-yl 3,3,3-trichloropropanoate?
pent-4-en-2-yl 3,3,3-trichloropropanoate has a molecular weight of 245.53 g/mol, XLogP of 3.25, 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 3,3,3-trichloropropanoate is sourced from PubChem (CID 102386308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).