(2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane

C12H18O3 — CID 57107091

IUPAC(2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane
SMILESC=CCC(OC(CC=C)[C@@H]1CO1)[C@@H]1CO1
InChIInChI=1S/C12H18O3/c1-3-5-9(11-7-13-11)15-10(6-4-2)12-8-14-12/h3-4,9-12H,1-2,5-8H2/t9?,10?,11-,12-/m0/s1
InChIKeyBQNOXYVFKYQQLW-QQFIATSDSA-N
MW210.27 g/mol
LogP1.69
Rot. Bonds8

About (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane

(2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane (PubChem CID 57107091) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane
PubChem CID57107091
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane
SMILESC=CCC(OC(CC=C)[C@@H]1CO1)[C@@H]1CO1
InChIInChI=1S/C12H18O3/c1-3-5-9(11-7-13-11)15-10(6-4-2)12-8-14-12/h3-4,9-12H,1-2,5-8H2/t9?,10?,11-,12-/m0/s1
InChIKeyBQNOXYVFKYQQLW-QQFIATSDSA-N
XLogP1.69
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[1-(Oxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane
CID 11195175
2-Ethenyl-3-(oxiran-2-yl)oxirane
CID 91357720
3-Chloro-prop-2-enylglycidyl ether
CID 129726089
1-(Oxiran-2-yl)but-3-enyl hypofluorite
CID 177923649
Oxirane;2-[1-[1-(oxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane
CID 22281013
2-(Hept-6-enoxymethyl)oxirane
CID 22934435
2-(Hex-5-enoxymethyl)oxirane
CID 22934445
2-(Pent-4-enoxymethyl)oxirane
CID 23466507
2-Methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane
CID 23506359
2-[1-[1-(Oxiran-2-yl)prop-2-enoxy]prop-2-enyl]oxirane
CID 53649937
2-Prop-2-enyl-3-[(3-prop-2-enyloxiran-2-yl)methoxymethyl]oxirane
CID 56980724
2-[6-(Oxiran-2-ylmethoxy)hex-1-enoxymethyl]oxirane
CID 57121799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane?
The IUPAC name of (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane (CID 57107091) is (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane.
What is the SMILES notation for (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane?
The canonical SMILES for (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane is C=CCC(OC(CC=C)[C@@H]1CO1)[C@@H]1CO1.
What is the InChIKey of (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane?
The InChIKey is BQNOXYVFKYQQLW-QQFIATSDSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-9(11-7-13-11)15-10(6-4-2)12-8-14-12/h3-4,9-12H,1-2,5-8H2/t9?,10?,11-,12-/m0/s1.
What are the key properties of (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane?
(2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane has a molecular weight of 210.27 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[1-[(2S)-oxiran-2-yl]but-3-enoxy]but-3-enyl]oxirane is sourced from PubChem (CID 57107091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).