[(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate

C9H17ClO5 — CID 143930388

IUPAC[(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate
SMILESCC[C@H](O)C(COC(=O)C(C)Cl)OCO
InChIInChI=1S/C9H17ClO5/c1-3-7(12)8(15-5-11)4-14-9(13)6(2)10/h6-8,11-12H,3-5H2,1-2H3/t6?,7-,8?/m0/s1
InChIKeyCEAAUEKKNWRUQM-WTIBDHCWSA-N
MW240.68 g/mol
LogP0.26
Rot. Bonds7

About [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate

[(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate (PubChem CID 143930388) has the molecular formula C9H17ClO5 and a molecular weight of 240.68 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate
PubChem CID143930388
Molecular FormulaC9H17ClO5
Molecular Weight240.68 g/mol
Exact Mass240.08
IUPAC Name[(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate
SMILESCC[C@H](O)C(COC(=O)C(C)Cl)OCO
InChIInChI=1S/C9H17ClO5/c1-3-7(12)8(15-5-11)4-14-9(13)6(2)10/h6-8,11-12H,3-5H2,1-2H3/t6?,7-,8?/m0/s1
InChIKeyCEAAUEKKNWRUQM-WTIBDHCWSA-N
XLogP0.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.68
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate?
The IUPAC name of [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate (CID 143930388) is [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate.
What is the SMILES notation for [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate?
The canonical SMILES for [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate is CC[C@H](O)C(COC(=O)C(C)Cl)OCO.
What is the InChIKey of [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate?
The InChIKey is CEAAUEKKNWRUQM-WTIBDHCWSA-N. The full InChI is InChI=1S/C9H17ClO5/c1-3-7(12)8(15-5-11)4-14-9(13)6(2)10/h6-8,11-12H,3-5H2,1-2H3/t6?,7-,8?/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate?
[(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate has a molecular weight of 240.68 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2-(hydroxymethoxy)pentyl] 2-chloropropanoate is sourced from PubChem (CID 143930388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).