1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane

C21H40O9 — CID 162098827

IUPAC1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
SMILESC(CCOCC1CO1)COCC1CO1.COCC(O)COCCCCOCC1CO1
InChIInChI=1S/C11H22O5.C10H18O4/c1-13-6-10(12)7-14-4-2-3-5-15-8-11-9-16-11;1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h10-12H,2-9H2,1H3;9-10H,1-8H2
InChIKeyZEPJZSDICPAHNB-UHFFFAOYSA-N
MW436.54 g/mol
LogP0.80
Rot. Bonds20

About 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane

1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane (PubChem CID 162098827) has the molecular formula C21H40O9 and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane.

Molecular Properties

Compound Name1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
PubChem CID162098827
Molecular FormulaC21H40O9
Molecular Weight436.54 g/mol
Exact Mass436.27
IUPAC Name1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
SMILESC(CCOCC1CO1)COCC1CO1.COCC(O)COCCCCOCC1CO1
InChIInChI=1S/C11H22O5.C10H18O4/c1-13-6-10(12)7-14-4-2-3-5-15-8-11-9-16-11;1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h10-12H,2-9H2,1H3;9-10H,1-8H2
InChIKeyZEPJZSDICPAHNB-UHFFFAOYSA-N
XLogP0.80
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-hydroxy-3-(oxiran-2-ylmethoxymethoxy)propoxy]propoxy]-3-(3-methoxypropoxy)propan-2-ol
CID 175354226
2-(4-methoxybutoxymethyl)oxirane
CID 58151519
bis(1-methanidyloxy-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol);rutherfordium
CID 177273640
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
CID 158034991
(2R)-2-(3-methoxypropoxymethyl)oxirane
CID 130493223
[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
CID 22604997
[2-hydroxy-3-[6-(oxiran-2-ylmethoxy)hexoxy]propyl] prop-2-enoate
CID 154601558
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
1-(cyclopropylmethoxy)-3-(oxiran-2-ylmethoxy)propan-2-ol
CID 58856737
2-[3-[2-(3-methoxypropoxy)ethoxy]propoxymethyl]oxirane
CID 101393644

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
The IUPAC name of 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane (CID 162098827) is 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane.
What is the SMILES notation for 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
The canonical SMILES for 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane is C(CCOCC1CO1)COCC1CO1.COCC(O)COCCCCOCC1CO1.
What is the InChIKey of 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
The InChIKey is ZEPJZSDICPAHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5.C10H18O4/c1-13-6-10(12)7-14-4-2-3-5-15-8-11-9-16-11;1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h10-12H,2-9H2,1H3;9-10H,1-8H2.
What are the key properties of 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane has a molecular weight of 436.54 g/mol, XLogP of 0.80, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane is sourced from PubChem (CID 162098827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).