[(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate

C13H20O3 — CID 167274839

IUPAC[(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate
SMILESC#C[C@@]1(COC(=O)CCCC)CC[C@H](C)O1
InChIInChI=1S/C13H20O3/c1-4-6-7-12(14)15-10-13(5-2)9-8-11(3)16-13/h2,11H,4,6-10H2,1,3H3/t11-,13-/m0/s1
InChIKeyCTMJWNHQTYLYMM-AAEUAGOBSA-N
MW224.30 g/mol
LogP2.29
Rot. Bonds5

About [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate

[(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate (PubChem CID 167274839) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate
PubChem CID167274839
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate
SMILESC#C[C@@]1(COC(=O)CCCC)CC[C@H](C)O1
InChIInChI=1S/C13H20O3/c1-4-6-7-12(14)15-10-13(5-2)9-8-11(3)16-13/h2,11H,4,6-10H2,1,3H3/t11-,13-/m0/s1
InChIKeyCTMJWNHQTYLYMM-AAEUAGOBSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[1-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298139
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
CID 101041814
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
(2-hydroxyacetyl)oxymethyl pentanoate
CID 59942583
dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate
CID 146431295
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
(2-amino-2-oxoethyl) pentanoate
CID 142660312

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate (CID 167274839) is [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate is C#C[C@@]1(COC(=O)CCCC)CC[C@H](C)O1.
What is the InChIKey of [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate?
The InChIKey is CTMJWNHQTYLYMM-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-6-7-12(14)15-10-13(5-2)9-8-11(3)16-13/h2,11H,4,6-10H2,1,3H3/t11-,13-/m0/s1.
What are the key properties of [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate?
[(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate has a molecular weight of 224.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-ethynyl-5-methyloxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 167274839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).