[(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate

C15H19ClO2 — CID 70613107

IUPAC[(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate
SMILESCC/C(CCl)=C(/CC)COC(=O)c1ccccc1
InChIInChI=1S/C15H19ClO2/c1-3-12(10-16)13(4-2)11-18-15(17)14-8-6-5-7-9-14/h5-9H,3-4,10-11H2,1-2H3/b13-12+
InChIKeyZTGKVYQJNOGTBC-OUKQBFOZSA-N
MW266.77 g/mol
LogP4.20
Rot. Bonds6

About [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate

[(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate (PubChem CID 70613107) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate
PubChem CID70613107
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name[(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate
SMILESCC/C(CCl)=C(/CC)COC(=O)c1ccccc1
InChIInChI=1S/C15H19ClO2/c1-3-12(10-16)13(4-2)11-18-15(17)14-8-6-5-7-9-14/h5-9H,3-4,10-11H2,1-2H3/b13-12+
InChIKeyZTGKVYQJNOGTBC-OUKQBFOZSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 54.20
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

chloroethane;ethyl benzoate
CID 91175503
CID 158970570
CID 158970570
CID 172688243
CID 172688243
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
ethyl benzoate;sulfuryl dichloride
CID 159512060
2-methylpent-2-enyl benzoate
CID 67081704
ethyl benzoate;toluene
CID 23150750
(111C)butyl benzoate
CID 11994383
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
benzoyloxymethyl(triethyl)azanium
CID 12602694

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate?
The IUPAC name of [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate (CID 70613107) is [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate.
What is the SMILES notation for [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate?
The canonical SMILES for [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate is CC/C(CCl)=C(/CC)COC(=O)c1ccccc1.
What is the InChIKey of [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate?
The InChIKey is ZTGKVYQJNOGTBC-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-3-12(10-16)13(4-2)11-18-15(17)14-8-6-5-7-9-14/h5-9H,3-4,10-11H2,1-2H3/b13-12+.
What are the key properties of [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate?
[(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate has a molecular weight of 266.77 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate is sourced from PubChem (CID 70613107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).