2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol

C17H38O9 — CID 160824573

IUPAC2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol
SMILESCCC(CC)(CO)OC(CO)CO.CCC(CO)OC(CO)(CO)OC
InChIInChI=1S/C9H20O4.C8H18O5/c1-3-9(4-2,7-12)13-8(5-10)6-11;1-3-7(4-9)13-8(5-10,6-11)12-2/h8,10-12H,3-7H2,1-2H3;7,9-11H,3-6H2,1-2H3
InChIKeySFZKBQRCYBBNBF-UHFFFAOYSA-N
MW386.48 g/mol
LogP-0.99
Rot. Bonds14

About 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol

2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol (PubChem CID 160824573) has the molecular formula C17H38O9 and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol
PubChem CID160824573
Molecular FormulaC17H38O9
Molecular Weight386.48 g/mol
Exact Mass386.25
IUPAC Name2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol
SMILESCCC(CC)(CO)OC(CO)CO.CCC(CO)OC(CO)(CO)OC
InChIInChI=1S/C9H20O4.C8H18O5/c1-3-9(4-2,7-12)13-8(5-10)6-11;1-3-7(4-9)13-8(5-10,6-11)12-2/h8,10-12H,3-7H2,1-2H3;7,9-11H,3-6H2,1-2H3
InChIKeySFZKBQRCYBBNBF-UHFFFAOYSA-N
XLogP-0.99
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-hydroxybutan-2-yl]oxy-2-methoxypropane-1,3-diol
CID 59456671
2-(1-hydroxypropan-2-yloxy)-2-methoxypropane-1,3-diol
CID 87486129
(2R)-2-(2-hydroxy-1-methoxyethoxy)-2-methoxybutan-1-ol
CID 88564305
ethane;2-methoxybutan-1-ol
CID 174440725
2-[(2R)-2-ethoxy-1-hydroxypropan-2-yl]oxypropane-1,3-diol
CID 59558224
(2S)-2-ethoxybutan-1-ol
CID 89167253
2,2-dimethoxy-3-methylbutan-1-ol
CID 57218658
4-[2-(diethylamino)ethoxy]-4-ethyl-2-methyl-2-pentan-3-yloxyhexan-1-ol
CID 91276899
4-ethyl-4-methoxy-2,6-dimethylheptane
CID 141423209
6-ethyl-6-methoxy-2,4-dimethyloctan-1-ol
CID 167217593
methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate
CID 88943344
2-ethyl-2-iodophosphanyloxybutan-1-ol
CID 157032032

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol?
The IUPAC name of 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol (CID 160824573) is 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol.
What is the SMILES notation for 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol?
The canonical SMILES for 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol is CCC(CC)(CO)OC(CO)CO.CCC(CO)OC(CO)(CO)OC.
What is the InChIKey of 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol?
The InChIKey is SFZKBQRCYBBNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C8H18O5/c1-3-9(4-2,7-12)13-8(5-10)6-11;1-3-7(4-9)13-8(5-10,6-11)12-2/h8,10-12H,3-7H2,1-2H3;7,9-11H,3-6H2,1-2H3.
What are the key properties of 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol?
2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol has a molecular weight of 386.48 g/mol, XLogP of -0.99, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-yloxy)-2-methoxypropane-1,3-diol;2-[3-(hydroxymethyl)pentan-3-yloxy]propane-1,3-diol is sourced from PubChem (CID 160824573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).