4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium

C17H36O7Rf-2 — CID 177262241

IUPAC4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium
SMILES[CH2-]OCC(O)CCO.[CH2-]OCC(O)CCOCCCCOCCC.[Rf]
InChIInChI=1S/C12H25O4.C5H11O3.Rf/c1-3-7-15-8-4-5-9-16-10-6-12(13)11-14-2;1-8-4-5(7)2-3-6;/h12-13H,2-11H2,1H3;5-7H,1-4H2;/q2*-1;
InChIKeyHBEOSMOKOIZUEO-UHFFFAOYSA-N
MW619.47 g/mol
LogP1.31
Rot. Bonds16

About 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium

4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium (PubChem CID 177262241) has the molecular formula C17H36O7Rf-2 and a molecular weight of 619.47 g/mol. Its IUPAC name is 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium.

Molecular Properties

Compound Name4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium
PubChem CID177262241
Molecular FormulaC17H36O7Rf-2
Molecular Weight619.47 g/mol
Exact Mass619.37
IUPAC Name4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium
SMILES[CH2-]OCC(O)CCO.[CH2-]OCC(O)CCOCCCCOCCC.[Rf]
InChIInChI=1S/C12H25O4.C5H11O3.Rf/c1-3-7-15-8-4-5-9-16-10-6-12(13)11-14-2;1-8-4-5(7)2-3-6;/h12-13H,2-11H2,1H3;5-7H,1-4H2;/q2*-1;
InChIKeyHBEOSMOKOIZUEO-UHFFFAOYSA-N
XLogP1.31
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;1-methanidyloxy-4-(2-propoxyethoxy)butan-2-ol;rutherfordium
CID 177262277
4-(2-butoxyethoxy)butane-1,3-diol
CID 174811578
1,4-dioctoxybutan-2-ol
CID 91047029
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1-ethoxy-4-propoxybutan-2-ol
CID 105111761
1,8-dimethanidyloxyoctane-2,7-diol;bis(1,3-dimethanidyloxypropan-2-ol);bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274110
bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;hexakis(rutherfordium)
CID 177273686
1-methoxy-5-propoxypentan-2-ol
CID 106455960
4-[8-(3-hydroxy-4-methoxybutoxy)octoxy]-1-methoxybutan-2-ol
CID 177262274
3-(4-hydroxy-5-methanidyloxypentoxy)propane-1,2-diol;3-(2-hydroxy-3-methanidyloxypropoxy)propane-1,2-diol;1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;bis(rutherfordium)
CID 177273647
tris(1,3-dimethanidyloxypropan-2-ol);bis(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274089
1,3-bis(3-hydroxy-4-methanidyloxybutoxy)butan-2-ol;3-(2-hydroxyethoxy)-1-methanidyloxybutan-2-ol;1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;bis(rutherfordium)
CID 177262254

Frequently Asked Questions

What is the IUPAC name of 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium?
The IUPAC name of 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium (CID 177262241) is 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium.
What is the SMILES notation for 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium?
The canonical SMILES for 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium is [CH2-]OCC(O)CCO.[CH2-]OCC(O)CCOCCCCOCCC.[Rf].
What is the InChIKey of 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium?
The InChIKey is HBEOSMOKOIZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O4.C5H11O3.Rf/c1-3-7-15-8-4-5-9-16-10-6-12(13)11-14-2;1-8-4-5(7)2-3-6;/h12-13H,2-11H2,1H3;5-7H,1-4H2;/q2*-1;.
What are the key properties of 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium?
4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium has a molecular weight of 619.47 g/mol, XLogP of 1.31, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium is sourced from PubChem (CID 177262241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).