(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane

C22H31ClO4 — CID 142828276

IUPAC(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane
SMILESCCCCCCCCC.C[C@H]1/C(=C/c2ccc(Cl)cc2)C(=O)O[C@H]1C(=O)O
InChIInChI=1S/C13H11ClO4.C9H20/c1-7-10(13(17)18-11(7)12(15)16)6-8-2-4-9(14)5-3-8;1-3-5-7-9-8-6-4-2/h2-7,11H,1H3,(H,15,16);3-9H2,1-2H3/b10-6-;/t7-,11+;/m0./s1
InChIKeyQFDWDHMRMYYAOT-CPRUUFQSSA-N
MW394.94 g/mol
LogP6.13
Rot. Bonds8

About (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane

(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane (PubChem CID 142828276) has the molecular formula C22H31ClO4 and a molecular weight of 394.94 g/mol. Its IUPAC name is (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane.

Molecular Properties

Compound Name(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane
PubChem CID142828276
Molecular FormulaC22H31ClO4
Molecular Weight394.94 g/mol
Exact Mass394.19
IUPAC Name(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane
SMILESCCCCCCCCC.C[C@H]1/C(=C/c2ccc(Cl)cc2)C(=O)O[C@H]1C(=O)O
InChIInChI=1S/C13H11ClO4.C9H20/c1-7-10(13(17)18-11(7)12(15)16)6-8-2-4-9(14)5-3-8;1-3-5-7-9-8-6-4-2/h2-7,11H,1H3,(H,15,16);3-9H2,1-2H3/b10-6-;/t7-,11+;/m0./s1
InChIKeyQFDWDHMRMYYAOT-CPRUUFQSSA-N
XLogP6.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.94
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane?
The IUPAC name of (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane (CID 142828276) is (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane.
What is the SMILES notation for (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane?
The canonical SMILES for (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane is CCCCCCCCC.C[C@H]1/C(=C/c2ccc(Cl)cc2)C(=O)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane?
The InChIKey is QFDWDHMRMYYAOT-CPRUUFQSSA-N. The full InChI is InChI=1S/C13H11ClO4.C9H20/c1-7-10(13(17)18-11(7)12(15)16)6-8-2-4-9(14)5-3-8;1-3-5-7-9-8-6-4-2/h2-7,11H,1H3,(H,15,16);3-9H2,1-2H3/b10-6-;/t7-,11+;/m0./s1.
What are the key properties of (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane?
(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane has a molecular weight of 394.94 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid;nonane is sourced from PubChem (CID 142828276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).