5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium

C38H71N2O18+ — CID 159978904

IUPAC5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
SMILESCC(C)[n+]1ccncc1.CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.O=C1CCCC(=O)O1
InChIInChI=1S/C12H22O7.C7H11N2.2C7H16O4.C5H6O3/c1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-7(2)9-5-3-8-4-6-9;2*1-3-6(4-8)11-7(5-9)10-2;6-4-2-1-3-5(7)8-4/h9,12-13H,3-8H2,1-2H3,(H,14,15);3-7H,1-2H3;2*6-9H,3-5H2,1-2H3;1-3H2/q;+1;;;
InChIKeyXTZIMFLKMKYKKQ-UHFFFAOYSA-N
MW843.98 g/mol
LogP1.21
Rot. Bonds24

About 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium

5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium (PubChem CID 159978904) has the molecular formula C38H71N2O18+ and a molecular weight of 843.98 g/mol. Its IUPAC name is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium.

Molecular Properties

Compound Name5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
PubChem CID159978904
Molecular FormulaC38H71N2O18+
Molecular Weight843.98 g/mol
Exact Mass843.47
IUPAC Name5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
SMILESCC(C)[n+]1ccncc1.CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.O=C1CCCC(=O)O1
InChIInChI=1S/C12H22O7.C7H11N2.2C7H16O4.C5H6O3/c1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-7(2)9-5-3-8-4-6-9;2*1-3-6(4-8)11-7(5-9)10-2;6-4-2-1-3-5(7)8-4/h9,12-13H,3-8H2,1-2H3,(H,14,15);3-7H,1-2H3;2*6-9H,3-5H2,1-2H3;1-3H2/q;+1;;;
InChIKeyXTZIMFLKMKYKKQ-UHFFFAOYSA-N
XLogP1.21
TPSA280.27 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.98
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
CID 59456681
[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
CID 126663469
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
CID 159992126
bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide
CID 159709559
3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane
CID 158417192
N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid
CID 158638032
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
CID 162118679
bis(2,2-dimethoxyethyl) pentanedioate
CID 88691343
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
4-[2-[2-hydroxy-1-[2-[2-hydroxy-1-[3-hydroxy-2-(2-hydroxy-1-methoxyethoxy)propoxy]ethoxy]-3-[4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoyl]oxypropoxy]ethoxy]butoxy]-4-oxobutanoic acid
CID 59456660
2-(2-ethoxy-1-methoxyethoxy)butan-1-ol
CID 118017313

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium?
The IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium (CID 159978904) is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium.
What is the SMILES notation for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium?
The canonical SMILES for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium is CC(C)[n+]1ccncc1.CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.O=C1CCCC(=O)O1.
What is the InChIKey of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium?
The InChIKey is XTZIMFLKMKYKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7.C7H11N2.2C7H16O4.C5H6O3/c1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-7(2)9-5-3-8-4-6-9;2*1-3-6(4-8)11-7(5-9)10-2;6-4-2-1-3-5(7)8-4/h9,12-13H,3-8H2,1-2H3,(H,14,15);3-7H,1-2H3;2*6-9H,3-5H2,1-2H3;1-3H2/q;+1;;;.
What are the key properties of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium?
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium has a molecular weight of 843.98 g/mol, XLogP of 1.21, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium is sourced from PubChem (CID 159978904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).