2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol

C11H24O5 — CID 174078436

IUPAC2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol
SMILESCCC(C)OCC(OC(C)C(O)O)[C@H](C)O
InChIInChI=1S/C11H24O5/c1-5-7(2)15-6-10(8(3)12)16-9(4)11(13)14/h7-14H,5-6H2,1-4H3/t7?,8-,9?,10?/m0/s1
InChIKeyRUIFCQJAZAZIGV-QKTHJCGZSA-N
MW236.31 g/mol
LogP0.27
Rot. Bonds8

About 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol

2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol (PubChem CID 174078436) has the molecular formula C11H24O5 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol.

Molecular Properties

Compound Name2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol
PubChem CID174078436
Molecular FormulaC11H24O5
Molecular Weight236.31 g/mol
Exact Mass236.16
IUPAC Name2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol
SMILESCCC(C)OCC(OC(C)C(O)O)[C@H](C)O
InChIInChI=1S/C11H24O5/c1-5-7(2)15-6-10(8(3)12)16-9(4)11(13)14/h7-14H,5-6H2,1-4H3/t7?,8-,9?,10?/m0/s1
InChIKeyRUIFCQJAZAZIGV-QKTHJCGZSA-N
XLogP0.27
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol
CID 138744605
1,3-di(butan-2-yloxy)propan-2-ol
CID 22072723
(3-butan-2-yloxy-2-hydroxypropyl)-trimethylazanium
CID 88878402
2-(1-hydroxypropoxy)propane-1,1-diol
CID 91224163
3-(2-hydroxypentan-3-yloxy)pentan-2-ol
CID 138539314
2-(1,1-dihydroxypropan-2-yloxy)propane-1,1-diol
CID 20556668
3-butan-2-yloxy-1,1,1-trifluoropropan-2-ol
CID 21353311
2-butan-2-yloxybutane;ethanol
CID 88614162
(3S)-3-[(2S)-1,3-di(propan-2-yloxy)butan-2-yl]oxybutan-2-ol
CID 160617536
2-amino-3-butan-2-yloxypropan-1-ol
CID 64808148
(3-butan-2-yloxy-2-hydroxypropyl) acetate
CID 134215732
2-butan-2-yloxybutane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
CID 87745303

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol?
The IUPAC name of 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol (CID 174078436) is 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol.
What is the SMILES notation for 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol?
The canonical SMILES for 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol is CCC(C)OCC(OC(C)C(O)O)[C@H](C)O.
What is the InChIKey of 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol?
The InChIKey is RUIFCQJAZAZIGV-QKTHJCGZSA-N. The full InChI is InChI=1S/C11H24O5/c1-5-7(2)15-6-10(8(3)12)16-9(4)11(13)14/h7-14H,5-6H2,1-4H3/t7?,8-,9?,10?/m0/s1.
What are the key properties of 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol?
2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol has a molecular weight of 236.31 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol is sourced from PubChem (CID 174078436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).