(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one

C8H9ClO2 — CID 14945395

IUPAC(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
SMILESC=C[C@@H]1/C(=C/Cl)C(=O)O[C@H]1C
InChIInChI=1S/C8H9ClO2/c1-3-6-5(2)11-8(10)7(6)4-9/h3-6H,1H2,2H3/b7-4-/t5-,6-/m0/s1
InChIKeyHCDAINJMLAMONY-QXWABWMVSA-N
MW172.61 g/mol
LogP1.86
Rot. Bonds1

About (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one

(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one (PubChem CID 14945395) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
PubChem CID14945395
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
SMILESC=C[C@@H]1/C(=C/Cl)C(=O)O[C@H]1C
InChIInChI=1S/C8H9ClO2/c1-3-6-5(2)11-8(10)7(6)4-9/h3-6H,1H2,2H3/b7-4-/t5-,6-/m0/s1
InChIKeyHCDAINJMLAMONY-QXWABWMVSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one (CID 14945395) is (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one is C=C[C@@H]1/C(=C/Cl)C(=O)O[C@H]1C.
What is the InChIKey of (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one?
The InChIKey is HCDAINJMLAMONY-QXWABWMVSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-3-6-5(2)11-8(10)7(6)4-9/h3-6H,1H2,2H3/b7-4-/t5-,6-/m0/s1.
What are the key properties of (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one?
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one has a molecular weight of 172.61 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one is sourced from PubChem (CID 14945395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).