methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate

C7H8O4 — CID 130307216

IUPACmethyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1(O)COC1
InChIInChI=1S/C7H8O4/c1-10-6(8)2-3-7(9)4-11-5-7/h9H,4-5H2,1H3
InChIKeyXWUMTXXRVCXTSZ-UHFFFAOYSA-N
MW156.14 g/mol
LogP-1.08
Rot. Bonds

About methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate

methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate (PubChem CID 130307216) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate
PubChem CID130307216
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namemethyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1(O)COC1
InChIInChI=1S/C7H8O4/c1-10-6(8)2-3-7(9)4-11-5-7/h9H,4-5H2,1H3
InChIKeyXWUMTXXRVCXTSZ-UHFFFAOYSA-N
XLogP-1.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate (CID 130307216) is methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate is COC(=O)C#CC1(O)COC1.
What is the InChIKey of methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate?
The InChIKey is XWUMTXXRVCXTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-6(8)2-3-7(9)4-11-5-7/h9H,4-5H2,1H3.
What are the key properties of methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate?
methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate has a molecular weight of 156.14 g/mol, XLogP of -1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate is sourced from PubChem (CID 130307216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).