(2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane

C10H18O4 — CID 11830484

IUPAC(2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane
SMILESC=C[C@H](C[C@H]1CO1)OCOCCOC
InChIInChI=1S/C10H18O4/c1-3-9(6-10-7-13-10)14-8-12-5-4-11-2/h3,9-10H,1,4-8H2,2H3/t9-,10+/m1/s1
InChIKeyNISJLHOQJJNJGM-ZJUUUORDSA-N
MW202.25 g/mol
LogP0.97
Rot. Bonds9

About (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane

(2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane (PubChem CID 11830484) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane
PubChem CID11830484
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane
SMILESC=C[C@H](C[C@H]1CO1)OCOCCOC
InChIInChI=1S/C10H18O4/c1-3-9(6-10-7-13-10)14-8-12-5-4-11-2/h3,9-10H,1,4-8H2,2H3/t9-,10+/m1/s1
InChIKeyNISJLHOQJJNJGM-ZJUUUORDSA-N
XLogP0.97
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-2,2-dimethyl-4-((r)-oxiran-2-yl)-5-vinyl-1,3-dioxolane
CID 11126700
(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 11499284
(4R)-4-(3-ethenyloxiran-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134995970
(4R)-4-[(2S,3S)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10511350
(4R)-4-[(2R,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10821035
1,2-Epoxy-3,4-(dimethylmethylenedioxy)-5-hexene
CID 10012323
(2R,3R,4R)-3,4-bis(methoxymethoxy)-2-(methoxymethoxymethyl)-3,4-dihydro-2H-pyran
CID 13871506
2-[2-Methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane
CID 20716966
(2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane
CID 22850396
(3R,5S)-3-butoxy-5-ethenyl-2-methoxyoxolane
CID 118017188
3-(Methoxymethoxy)but-1-ene;2-[1-(methoxymethoxy)ethyl]oxirane
CID 161545255
2-[[2-(Methoxymethoxy)-5-prop-2-enoxypentoxy]methyl]oxirane
CID 164782024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane?
The IUPAC name of (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane (CID 11830484) is (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane.
What is the SMILES notation for (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane?
The canonical SMILES for (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane is C=C[C@H](C[C@H]1CO1)OCOCCOC.
What is the InChIKey of (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane?
The InChIKey is NISJLHOQJJNJGM-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-9(6-10-7-13-10)14-8-12-5-4-11-2/h3,9-10H,1,4-8H2,2H3/t9-,10+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane?
(2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane has a molecular weight of 202.25 g/mol, XLogP of 0.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-(2-methoxyethoxymethoxy)but-3-enyl]oxirane is sourced from PubChem (CID 11830484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).