1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one

C14H26O3 — CID 56927484

IUPAC1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one
SMILESCCCCC[C@H]1O[C@@H](CC(=O)CC)CC[C@@H]1O
InChIInChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyQHNVOXATDFDTNG-HZSPNIEDSA-N
MW242.36 g/mol
LogP2.84
Rot. Bonds7

About 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one

1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one (PubChem CID 56927484) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one
PubChem CID56927484
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one
SMILESCCCCC[C@H]1O[C@@H](CC(=O)CC)CC[C@@H]1O
InChIInChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyQHNVOXATDFDTNG-HZSPNIEDSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one?
The IUPAC name of 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one (CID 56927484) is 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one.
What is the SMILES notation for 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one?
The canonical SMILES for 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one is CCCCC[C@H]1O[C@@H](CC(=O)CC)CC[C@@H]1O.
What is the InChIKey of 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one?
The InChIKey is QHNVOXATDFDTNG-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one?
1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one has a molecular weight of 242.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S,6R)-5-hydroxy-6-pentyloxan-2-yl]butan-2-one is sourced from PubChem (CID 56927484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).