2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid

C12H20O6 — CID 87064307

IUPAC2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid
SMILESC=CC(=O)O.CC(COCC1CO1)OCC1CO1
InChIInChI=1S/C9H16O4.C3H4O2/c1-7(11-4-9-6-13-9)2-10-3-8-5-12-8;1-2-3(4)5/h7-9H,2-6H2,1H3;2H,1H2,(H,4,5)
InChIKeyBPSUVCAKLAPDJU-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.46
Rot. Bonds8

About 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid

2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid (PubChem CID 87064307) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid
PubChem CID87064307
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid
SMILESC=CC(=O)O.CC(COCC1CO1)OCC1CO1
InChIInChI=1S/C9H16O4.C3H4O2/c1-7(11-4-9-6-13-9)2-10-3-8-5-12-8;1-2-3(4)5/h7-9H,2-6H2,1H3;2H,1H2,(H,4,5)
InChIKeyBPSUVCAKLAPDJU-UHFFFAOYSA-N
XLogP0.46
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(oxiran-2-ylmethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxymethyl]oxirane
CID 177277165
2-(oxiran-2-ylmethoxymethyl)oxirane;propane-1,2,3-triol;prop-2-enoic acid
CID 87308425
2-(oxiran-2-ylmethoxy)ethanol;prop-2-enoic acid
CID 158133207
2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane;prop-2-enoic acid
CID 87433699
(2S)-2-[[(2S)-2-[(2R)-1-[[(2S)-oxiran-2-yl]methoxy]propan-2-yl]oxypropoxy]methyl]oxirane
CID 97031068
1-(oxiran-2-ylmethoxy)butan-2-yl prop-2-enoate
CID 138707568
2-[1-(2-propoxyethoxy)propan-2-yloxymethyl]oxirane
CID 134464354
[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate
CID 88624989
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
[(2S)-2-(oxolan-2-ylmethoxy)propyl] prop-2-enoate
CID 139420667
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid
CID 175055278
(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid?
The IUPAC name of 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid (CID 87064307) is 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid.
What is the SMILES notation for 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid?
The canonical SMILES for 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid is C=CC(=O)O.CC(COCC1CO1)OCC1CO1.
What is the InChIKey of 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid?
The InChIKey is BPSUVCAKLAPDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C3H4O2/c1-7(11-4-9-6-13-9)2-10-3-8-5-12-8;1-2-3(4)5/h7-9H,2-6H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid?
2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid is sourced from PubChem (CID 87064307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).