(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one

C17H32O3 — CID 11119635

IUPAC(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
SMILESCCCCCCCCCCC[C@@H]1CC(=O)[C@@](C)(OC)O1
InChIInChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-15-14-16(18)17(2,19-3)20-15/h15H,4-14H2,1-3H3/t15-,17+/m1/s1
InChIKeyVTDDQAZZUPRKJW-WBVHZDCISA-N
MW284.44 g/mol
LogP4.63
Rot. Bonds11

About (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one (PubChem CID 11119635) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one.

Molecular Properties

Compound Name(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
PubChem CID11119635
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
SMILESCCCCCCCCCCC[C@@H]1CC(=O)[C@@](C)(OC)O1
InChIInChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-15-14-16(18)17(2,19-3)20-15/h15H,4-14H2,1-3H3/t15-,17+/m1/s1
InChIKeyVTDDQAZZUPRKJW-WBVHZDCISA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
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 (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one?
The IUPAC name of (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one (CID 11119635) is (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one.
What is the SMILES notation for (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one?
The canonical SMILES for (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one is CCCCCCCCCCC[C@@H]1CC(=O)[C@@](C)(OC)O1.
What is the InChIKey of (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one?
The InChIKey is VTDDQAZZUPRKJW-WBVHZDCISA-N. The full InChI is InChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-15-14-16(18)17(2,19-3)20-15/h15H,4-14H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one?
(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one has a molecular weight of 284.44 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one is sourced from PubChem (CID 11119635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).