(2S,5S)-2-methyl-5-pentyloxolan-3-one

C10H18O2 — CID 3085616

IUPAC(2S,5S)-2-methyl-5-pentyloxolan-3-one
SMILESCCCCC[C@H]1CC(=O)[C@H](C)O1
InChIInChI=1S/C10H18O2/c1-3-4-5-6-9-7-10(11)8(2)12-9/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXLPAUDSMYFHMHV-IUCAKERBSA-N
MW170.25 g/mol
LogP2.31
Rot. Bonds4

About (2S,5S)-2-methyl-5-pentyloxolan-3-one

(2S,5S)-2-methyl-5-pentyloxolan-3-one (PubChem CID 3085616) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2S,5S)-2-methyl-5-pentyloxolan-3-one.

Molecular Properties

Compound Name(2S,5S)-2-methyl-5-pentyloxolan-3-one
PubChem CID3085616
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2S,5S)-2-methyl-5-pentyloxolan-3-one
SMILESCCCCC[C@H]1CC(=O)[C@H](C)O1
InChIInChI=1S/C10H18O2/c1-3-4-5-6-9-7-10(11)8(2)12-9/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXLPAUDSMYFHMHV-IUCAKERBSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,5S)-2-methyl-5-pentyloxolan-3-one?
The IUPAC name of (2S,5S)-2-methyl-5-pentyloxolan-3-one (CID 3085616) is (2S,5S)-2-methyl-5-pentyloxolan-3-one.
What is the SMILES notation for (2S,5S)-2-methyl-5-pentyloxolan-3-one?
The canonical SMILES for (2S,5S)-2-methyl-5-pentyloxolan-3-one is CCCCC[C@H]1CC(=O)[C@H](C)O1.
What is the InChIKey of (2S,5S)-2-methyl-5-pentyloxolan-3-one?
The InChIKey is XLPAUDSMYFHMHV-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-9-7-10(11)8(2)12-9/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-2-methyl-5-pentyloxolan-3-one?
(2S,5S)-2-methyl-5-pentyloxolan-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-5-pentyloxolan-3-one is sourced from PubChem (CID 3085616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).