1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol

C8H18O4 — CID 144754993

IUPAC1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol
SMILESCC[C@H](C)OC(O)C(OC)OC
InChIInChI=1S/C8H18O4/c1-5-6(2)12-7(9)8(10-3)11-4/h6-9H,5H2,1-4H3/t6-,7?/m0/s1
InChIKeyZYMOSBBUKUNLFG-PKPIPKONSA-N
MW178.23 g/mol
LogP0.74
Rot. Bonds6

About 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol

1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol (PubChem CID 144754993) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol
PubChem CID144754993
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol
SMILESCC[C@H](C)OC(O)C(OC)OC
InChIInChI=1S/C8H18O4/c1-5-6(2)12-7(9)8(10-3)11-4/h6-9H,5H2,1-4H3/t6-,7?/m0/s1
InChIKeyZYMOSBBUKUNLFG-PKPIPKONSA-N
XLogP0.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(2R)-butan-2-yl]oxypropan-1-ol
CID 88904720
2-butan-2-yloxybutane;ethanol
CID 88614162
azane;2-butan-2-yloxybutane
CID 87187028
(1R)-1-methoxy-2-methylbutan-1-ol
CID 88580756
methane;2-methoxybutane
CID 162124465
(2R,3S)-2-methoxypentan-3-ol
CID 13427568
8-methoxynonan-3-ol
CID 140998506
2-butan-2-yloxypropan-1-ol;fluoromethane
CID 145107348
2-butan-2-yloxy-N-tert-butylpropanamide
CID 134316359
2,3-di(butan-2-yloxy)butanedioic acid
CID 87883512
2-butan-2-yloxybutane;3-methylbutan-1-ol
CID 175296093
methanol;5-methoxyhexan-3-ol
CID 171659791

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol?
The IUPAC name of 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol (CID 144754993) is 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol.
What is the SMILES notation for 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol?
The canonical SMILES for 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol is CC[C@H](C)OC(O)C(OC)OC.
What is the InChIKey of 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol?
The InChIKey is ZYMOSBBUKUNLFG-PKPIPKONSA-N. The full InChI is InChI=1S/C8H18O4/c1-5-6(2)12-7(9)8(10-3)11-4/h6-9H,5H2,1-4H3/t6-,7?/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol?
1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol has a molecular weight of 178.23 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol is sourced from PubChem (CID 144754993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).