ethanol;1-propan-2-yloxyethanol

C7H18O3 — CID 87638042

IUPACethanol;1-propan-2-yloxyethanol
SMILESCC(C)OC(C)O.CCO
InChIInChI=1S/C5H12O2.C2H6O/c1-4(2)7-5(3)6;1-2-3/h4-6H,1-3H3;3H,2H2,1H3
InChIKeyNEFSFWWIYYMIET-UHFFFAOYSA-N
MW150.22 g/mol
LogP0.75
Rot. Bonds2

About ethanol;1-propan-2-yloxyethanol

ethanol;1-propan-2-yloxyethanol (PubChem CID 87638042) has the molecular formula C7H18O3 and a molecular weight of 150.22 g/mol. Its IUPAC name is ethanol;1-propan-2-yloxyethanol.

Molecular Properties

Compound Nameethanol;1-propan-2-yloxyethanol
PubChem CID87638042
Molecular FormulaC7H18O3
Molecular Weight150.22 g/mol
Exact Mass150.13
IUPAC Nameethanol;1-propan-2-yloxyethanol
SMILESCC(C)OC(C)O.CCO
InChIInChI=1S/C5H12O2.C2H6O/c1-4(2)7-5(3)6;1-2-3/h4-6H,1-3H3;3H,2H2,1H3
InChIKeyNEFSFWWIYYMIET-UHFFFAOYSA-N
XLogP0.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethanol;ruthenium
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(2S,3S)-2-propan-2-yloxypentane-1,3-diol
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methanol;propan-2-ol;2-propan-2-yloxypropane
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ethane-1,2-diol;ethanol;propan-2-ol
CID 172702663
ethane-1,1-diol;ethanol;methane;propane
CID 161040342
butan-2-ol;ethanol
CID 87396559
butan-2-ol;ethanol
CID 174347632
2-butan-2-yloxybutane;ethanol
CID 88614162
ethanol;methanol;ruthenium
CID 151122809
CID 157378384
CID 157378384
copper;ethanol;zinc
CID 162354125

Frequently Asked Questions

What is the IUPAC name of ethanol;1-propan-2-yloxyethanol?
The IUPAC name of ethanol;1-propan-2-yloxyethanol (CID 87638042) is ethanol;1-propan-2-yloxyethanol.
What is the SMILES notation for ethanol;1-propan-2-yloxyethanol?
The canonical SMILES for ethanol;1-propan-2-yloxyethanol is CC(C)OC(C)O.CCO.
What is the InChIKey of ethanol;1-propan-2-yloxyethanol?
The InChIKey is NEFSFWWIYYMIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C2H6O/c1-4(2)7-5(3)6;1-2-3/h4-6H,1-3H3;3H,2H2,1H3.
What are the key properties of ethanol;1-propan-2-yloxyethanol?
ethanol;1-propan-2-yloxyethanol has a molecular weight of 150.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-propan-2-yloxyethanol is sourced from PubChem (CID 87638042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).