methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate

C11H18O4 — CID 171341401

IUPACmethyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C11H18O4/c1-14-10(12)6-4-2-3-5-9-7-8-11(13)15-9/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyYARFKEMVJIWTTI-VIFPVBQESA-N
MW214.26 g/mol
LogP1.82
Rot. Bonds6

About methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate

methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate (PubChem CID 171341401) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate
PubChem CID171341401
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C11H18O4/c1-14-10(12)6-4-2-3-5-9-7-8-11(13)15-9/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyYARFKEMVJIWTTI-VIFPVBQESA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate?
The IUPAC name of methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate (CID 171341401) is methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate.
What is the SMILES notation for methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate?
The canonical SMILES for methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate is COC(=O)CCCCC[C@H]1CCC(=O)O1.
What is the InChIKey of methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate?
The InChIKey is YARFKEMVJIWTTI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18O4/c1-14-10(12)6-4-2-3-5-9-7-8-11(13)15-9/h9H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate?
methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-5-oxooxolan-2-yl]hexanoate is sourced from PubChem (CID 171341401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).