ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate

C13H22O4 — CID 25058567

IUPACethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate
SMILESC=C[C@@H]1C(O)O[C@H](CCCC)[C@H]1C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-7-8-10-11(13(15)16-6-3)9(5-2)12(14)17-10/h5,9-12,14H,2,4,6-8H2,1,3H3/t9-,10+,11-,12?/m0/s1
InChIKeyPZBDKRIFAOJKNO-PSIUFMSWSA-N
MW242.31 g/mol
LogP1.88
Rot. Bonds6

About ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate

ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate (PubChem CID 25058567) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate
PubChem CID25058567
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate
SMILESC=C[C@@H]1C(O)O[C@H](CCCC)[C@H]1C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-7-8-10-11(13(15)16-6-3)9(5-2)12(14)17-10/h5,9-12,14H,2,4,6-8H2,1,3H3/t9-,10+,11-,12?/m0/s1
InChIKeyPZBDKRIFAOJKNO-PSIUFMSWSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 56850176
ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694
(3-butyloxiran-2-yl) prop-2-enoate
CID 22415913
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
ethyl (1R,2R,3R)-2-(2-hydroxyethyl)-3-prop-2-enylcyclopropane-1-carboxylate
CID 101147143
ethyl (2R,3R,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338608
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333
2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate
CID 158542543
(3-butyloxiran-2-yl)-trimethoxysilane
CID 57184930
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate (CID 25058567) is ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate is C=C[C@@H]1C(O)O[C@H](CCCC)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate?
The InChIKey is PZBDKRIFAOJKNO-PSIUFMSWSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-7-8-10-11(13(15)16-6-3)9(5-2)12(14)17-10/h5,9-12,14H,2,4,6-8H2,1,3H3/t9-,10+,11-,12?/m0/s1.
What are the key properties of ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate?
ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate is sourced from PubChem (CID 25058567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).