(3S,5R)-3-chloro-5-octyloxolan-2-one

C12H21ClO2 — CID 21149512

IUPAC(3S,5R)-3-chloro-5-octyloxolan-2-one
SMILESCCCCCCCC[C@@H]1C[C@H](Cl)C(=O)O1
InChIInChI=1S/C12H21ClO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyZOXNPTSGQCZQGA-MNOVXSKESA-N
MW232.75 g/mol
LogP3.66
Rot. Bonds7

About (3S,5R)-3-chloro-5-octyloxolan-2-one

(3S,5R)-3-chloro-5-octyloxolan-2-one (PubChem CID 21149512) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is (3S,5R)-3-chloro-5-octyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-chloro-5-octyloxolan-2-one
PubChem CID21149512
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name(3S,5R)-3-chloro-5-octyloxolan-2-one
SMILESCCCCCCCC[C@@H]1C[C@H](Cl)C(=O)O1
InChIInChI=1S/C12H21ClO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyZOXNPTSGQCZQGA-MNOVXSKESA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-chloro-5-octyloxolan-2-one?
The IUPAC name of (3S,5R)-3-chloro-5-octyloxolan-2-one (CID 21149512) is (3S,5R)-3-chloro-5-octyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-chloro-5-octyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-chloro-5-octyloxolan-2-one is CCCCCCCC[C@@H]1C[C@H](Cl)C(=O)O1.
What is the InChIKey of (3S,5R)-3-chloro-5-octyloxolan-2-one?
The InChIKey is ZOXNPTSGQCZQGA-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21ClO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h10-11H,2-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3S,5R)-3-chloro-5-octyloxolan-2-one?
(3S,5R)-3-chloro-5-octyloxolan-2-one has a molecular weight of 232.75 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-chloro-5-octyloxolan-2-one is sourced from PubChem (CID 21149512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).