methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate

C12H20O4 — CID 134981311

IUPACmethyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)CC)O1
InChIInChI=1S/C12H20O4/c1-4-9(13)7-10-5-6-11(16-10)8(2)12(14)15-3/h9-11,13H,2,4-7H2,1,3H3/t9-,10-,11+/m1/s1
InChIKeyRJFOHZYVVPUPND-MXWKQRLJSA-N
MW228.29 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate

methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate (PubChem CID 134981311) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate
PubChem CID134981311
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)CC)O1
InChIInChI=1S/C12H20O4/c1-4-9(13)7-10-5-6-11(16-10)8(2)12(14)15-3/h9-11,13H,2,4-7H2,1,3H3/t9-,10-,11+/m1/s1
InChIKeyRJFOHZYVVPUPND-MXWKQRLJSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate (CID 134981311) is methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)CC)O1.
What is the InChIKey of methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate?
The InChIKey is RJFOHZYVVPUPND-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-9(13)7-10-5-6-11(16-10)8(2)12(14)15-3/h9-11,13H,2,4-7H2,1,3H3/t9-,10-,11+/m1/s1.
What are the key properties of methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate?
methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 134981311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).