[(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate

C7H11ClO2 — CID 10558987

IUPAC[(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate
SMILES[2H]C([2H])([2H])C(OC(C)=O)/C(Cl)=C/C
InChIInChI=1S/C7H11ClO2/c1-4-7(8)5(2)10-6(3)9/h4-5H,1-3H3/b7-4-/i2D3
InChIKeyWVYXOMYIUZLPKM-ZUBAIJMYSA-N
MW165.63 g/mol
LogP2.08
Rot. Bonds3

About [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate

[(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate (PubChem CID 10558987) has the molecular formula C7H11ClO2 and a molecular weight of 165.63 g/mol. Its IUPAC name is [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate
PubChem CID10558987
Molecular FormulaC7H11ClO2
Molecular Weight165.63 g/mol
Exact Mass165.06
IUPAC Name[(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate
SMILES[2H]C([2H])([2H])C(OC(C)=O)/C(Cl)=C/C
InChIInChI=1S/C7H11ClO2/c1-4-7(8)5(2)10-6(3)9/h4-5H,1-3H3/b7-4-/i2D3
InChIKeyWVYXOMYIUZLPKM-ZUBAIJMYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.63
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate?
The IUPAC name of [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate (CID 10558987) is [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate is [2H]C([2H])([2H])C(OC(C)=O)/C(Cl)=C/C.
What is the InChIKey of [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate?
The InChIKey is WVYXOMYIUZLPKM-ZUBAIJMYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-4-7(8)5(2)10-6(3)9/h4-5H,1-3H3/b7-4-/i2D3.
What are the key properties of [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate?
[(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate has a molecular weight of 165.63 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-chloro-1,1,1-trideuteriopent-3-en-2-yl] acetate is sourced from PubChem (CID 10558987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).