ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate

C13H22O5 — CID 143554049

IUPACethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)CC1CC(O)CC(CO)O1
InChIInChI=1S/C13H22O5/c1-3-17-13(16)5-9(2)4-11-6-10(15)7-12(8-14)18-11/h5,10-12,14-15H,3-4,6-8H2,1-2H3/b9-5-
InChIKeyOTUXTZJPRRTQPI-UITAMQMPSA-N
MW258.31 g/mol
LogP0.79
Rot. Bonds5

About ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate

ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate (PubChem CID 143554049) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate
PubChem CID143554049
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)CC1CC(O)CC(CO)O1
InChIInChI=1S/C13H22O5/c1-3-17-13(16)5-9(2)4-11-6-10(15)7-12(8-14)18-11/h5,10-12,14-15H,3-4,6-8H2,1-2H3/b9-5-
InChIKeyOTUXTZJPRRTQPI-UITAMQMPSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate
CID 142150182
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate
CID 88969909
ethyl (E)-3-methyl-4-piperidin-1-ylbut-2-enoate
CID 59333090
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 123138168
ethyl 2-[(2S,4S,6R)-4-hydroxy-6-phenyloxan-2-yl]acetate
CID 101247662
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
CID 170889429
ethyl (Z)-3-chloro-4-hydroxybut-2-enoate
CID 10702187

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate (CID 143554049) is ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate is CCOC(=O)/C=C(/C)CC1CC(O)CC(CO)O1.
What is the InChIKey of ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is OTUXTZJPRRTQPI-UITAMQMPSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-17-13(16)5-9(2)4-11-6-10(15)7-12(8-14)18-11/h5,10-12,14-15H,3-4,6-8H2,1-2H3/b9-5-.
What are the key properties of ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate?
ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 258.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 143554049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).