1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane

C13H22O4 — CID 160868467

IUPAC1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane
SMILESC=COCC(C)C.O=C(CC1CO1)CC1CO1
InChIInChI=1S/C7H10O3.C6H12O/c8-5(1-6-3-9-6)2-7-4-10-7;1-4-7-5-6(2)3/h6-7H,1-4H2;4,6H,1,5H2,2-3H3
InChIKeySLLFYRIJQKCKNZ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.94
Rot. Bonds7

About 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane

1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane (PubChem CID 160868467) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane.

Molecular Properties

Compound Name1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane
PubChem CID160868467
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane
SMILESC=COCC(C)C.O=C(CC1CO1)CC1CO1
InChIInChI=1S/C7H10O3.C6H12O/c8-5(1-6-3-9-6)2-7-4-10-7;1-4-7-5-6(2)3/h6-7H,1-4H2;4,6H,1,5H2,2-3H3
InChIKeySLLFYRIJQKCKNZ-UHFFFAOYSA-N
XLogP1.94
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-ethenoxy-2-methylpropane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174399004
1-ethenoxy-2-methylpropane;methanol
CID 174857186
2-methyl-1-(2-methylpropoxy)propane;oxiran-2-ylmethanol
CID 174542269
4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one
CID 175520674
1-(oxiran-2-yl)propan-2-one
CID 15110788
5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate
CID 134220698
2-(2-ethenoxyethyl)oxirane
CID 54536432
2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid
CID 87064307
4-ethenoxy-3-methyl-2-methylidenebutanoic acid
CID 123882993
methane;3-methyl-1-(oxiran-2-yl)pentan-2-one
CID 162262211
2-(3-methoxy-2-methylpropyl)oxirane
CID 54363358
methyl 2-(oxiran-2-ylmethyl)prop-2-enoate;methyl prop-2-enoate
CID 174793622

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane?
The IUPAC name of 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane (CID 160868467) is 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane.
What is the SMILES notation for 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane?
The canonical SMILES for 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane is C=COCC(C)C.O=C(CC1CO1)CC1CO1.
What is the InChIKey of 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane?
The InChIKey is SLLFYRIJQKCKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H12O/c8-5(1-6-3-9-6)2-7-4-10-7;1-4-7-5-6(2)3/h6-7H,1-4H2;4,6H,1,5H2,2-3H3.
What are the key properties of 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane?
1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane has a molecular weight of 242.31 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane is sourced from PubChem (CID 160868467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).