methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate

C19H36O3 — CID 71389588

IUPACmethyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
SMILESCCC[C@H]1CC[C@H](CCCCCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O3/c1-3-12-17-15-16-18(22-17)13-10-8-6-4-5-7-9-11-14-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYPUOCFUPEXWIQF-ROUUACIJSA-N
MW312.49 g/mol
LogP5.41
Rot. Bonds13

About methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate

methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate (PubChem CID 71389588) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate.

Molecular Properties

Compound Namemethyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
PubChem CID71389588
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
SMILESCCC[C@H]1CC[C@H](CCCCCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O3/c1-3-12-17-15-16-18(22-17)13-10-8-6-4-5-7-9-11-14-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYPUOCFUPEXWIQF-ROUUACIJSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.41
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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Related Compounds

methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
methyl 8-(5-formyloxolan-2-yl)octanoate
CID 54550798
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
CID 159528754
CID 159528754
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438

Frequently Asked Questions

What is the IUPAC name of methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate?
The IUPAC name of methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate (CID 71389588) is methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate.
What is the SMILES notation for methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate?
The canonical SMILES for methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate is CCC[C@H]1CC[C@H](CCCCCCCCCCC(=O)OC)O1.
What is the InChIKey of methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate?
The InChIKey is YPUOCFUPEXWIQF-ROUUACIJSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-12-17-15-16-18(22-17)13-10-8-6-4-5-7-9-11-14-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate?
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate has a molecular weight of 312.49 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate is sourced from PubChem (CID 71389588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).