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

C13H22O4 — CID 14166255

IUPACmethyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)CCC)O1
InChIInChI=1S/C13H22O4/c1-4-5-10(14)8-11-6-7-12(17-11)9(2)13(15)16-3/h10-12,14H,2,4-8H2,1,3H3/t10-,11-,12+/m1/s1
InChIKeyBKQYRMFGUFXWQF-UTUOFQBUSA-N
MW242.31 g/mol
LogP1.81
Rot. Bonds6

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

methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate (PubChem CID 14166255) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate
PubChem CID14166255
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)CCC)O1
InChIInChI=1S/C13H22O4/c1-4-5-10(14)8-11-6-7-12(17-11)9(2)13(15)16-3/h10-12,14H,2,4-8H2,1,3H3/t10-,11-,12+/m1/s1
InChIKeyBKQYRMFGUFXWQF-UTUOFQBUSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.81
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-hydroxypentyl]oxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate (CID 14166255) is methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)CCC)O1.
What is the InChIKey of methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate?
The InChIKey is BKQYRMFGUFXWQF-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-10(14)8-11-6-7-12(17-11)9(2)13(15)16-3/h10-12,14H,2,4-8H2,1,3H3/t10-,11-,12+/m1/s1.
What are the key properties of methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate?
methyl 2-[(2S,5R)-5-[(2R)-2-hydroxypentyl]oxolan-2-yl]prop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 1.81, 6 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-hydroxypentyl]oxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 14166255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).