trans-3-Chlorodihydro-5-octylfuran-2(3H)-one

C12H21ClO2 — CID 12411407

IUPAC(3R,5R)-3-chloro-5-octyloxolan-2-one
SMILESCCCCCCCC[C@@H]1C[C@H](C(=O)O1)Cl
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-GHMZBOCLSA-N
MW232.74 g/mol
LogP4.90
Rot. Bonds7

About trans-3-Chlorodihydro-5-octylfuran-2(3H)-one

trans-3-Chlorodihydro-5-octylfuran-2(3H)-one (PubChem CID 12411407) has the molecular formula C12H21ClO2 and a molecular weight of 232.74 g/mol. Its IUPAC name is (3R,5R)-3-chloro-5-octyloxolan-2-one.

Molecular Properties

Compound Nametrans-3-Chlorodihydro-5-octylfuran-2(3H)-one
PubChem CID12411407
Molecular FormulaC12H21ClO2
Molecular Weight232.74 g/mol
Exact Mass232.12
IUPAC Name(3R,5R)-3-chloro-5-octyloxolan-2-one
SMILESCCCCCCCC[C@@H]1C[C@H](C(=O)O1)Cl
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-GHMZBOCLSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity194

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 54.90
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 trans-3-Chlorodihydro-5-octylfuran-2(3H)-one?
The IUPAC name of trans-3-Chlorodihydro-5-octylfuran-2(3H)-one (CID 12411407) is (3R,5R)-3-chloro-5-octyloxolan-2-one.
What is the SMILES notation for trans-3-Chlorodihydro-5-octylfuran-2(3H)-one?
The canonical SMILES for trans-3-Chlorodihydro-5-octylfuran-2(3H)-one is CCCCCCCC[C@@H]1C[C@H](C(=O)O1)Cl.
What is the InChIKey of trans-3-Chlorodihydro-5-octylfuran-2(3H)-one?
The InChIKey is ZOXNPTSGQCZQGA-GHMZBOCLSA-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 trans-3-Chlorodihydro-5-octylfuran-2(3H)-one?
trans-3-Chlorodihydro-5-octylfuran-2(3H)-one has a molecular weight of 232.74 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-3-Chlorodihydro-5-octylfuran-2(3H)-one is sourced from PubChem (CID 12411407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).