1-butoxypropan-2-ol;ethane-1,2-diol;ethene

C11H26O4 — CID 161226770

IUPAC1-butoxypropan-2-ol;ethane-1,2-diol;ethene
SMILESC=C.CCCCOCC(C)O.OCCO
InChIInChI=1S/C7H16O2.C2H6O2.C2H4/c1-3-4-5-9-6-7(2)8;3-1-2-4;1-2/h7-8H,3-6H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyUYFQTGOTFCINID-UHFFFAOYSA-N
MW222.32 g/mol
LogP0.96
Rot. Bonds6

About 1-butoxypropan-2-ol;ethane-1,2-diol;ethene

1-butoxypropan-2-ol;ethane-1,2-diol;ethene (PubChem CID 161226770) has the molecular formula C11H26O4 and a molecular weight of 222.32 g/mol. Its IUPAC name is 1-butoxypropan-2-ol;ethane-1,2-diol;ethene.

Molecular Properties

Compound Name1-butoxypropan-2-ol;ethane-1,2-diol;ethene
PubChem CID161226770
Molecular FormulaC11H26O4
Molecular Weight222.32 g/mol
Exact Mass222.18
IUPAC Name1-butoxypropan-2-ol;ethane-1,2-diol;ethene
SMILESC=C.CCCCOCC(C)O.OCCO
InChIInChI=1S/C7H16O2.C2H6O2.C2H4/c1-3-4-5-9-6-7(2)8;3-1-2-4;1-2/h7-8H,3-6H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyUYFQTGOTFCINID-UHFFFAOYSA-N
XLogP0.96
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-butoxypropan-2-ol
CID 54289557
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
1-(butoxymethoxy)propan-2-ol
CID 131855718
1-butoxypropan-2-ol;propanoic acid
CID 87504807
5-(2-hydroxypropoxy)pentan-1-ol
CID 14473456
1-(2-hydroxyethoxy)propan-2-ol
CID 19360868
butan-2-ol;2-butoxyethanol
CID 118377400
butan-1-ol;1-ethoxypropan-2-ol
CID 158715656
1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
2-butoxyethanol;tris(propan-2-ol);titanium
CID 162429668

Frequently Asked Questions

What is the IUPAC name of 1-butoxypropan-2-ol;ethane-1,2-diol;ethene?
The IUPAC name of 1-butoxypropan-2-ol;ethane-1,2-diol;ethene (CID 161226770) is 1-butoxypropan-2-ol;ethane-1,2-diol;ethene.
What is the SMILES notation for 1-butoxypropan-2-ol;ethane-1,2-diol;ethene?
The canonical SMILES for 1-butoxypropan-2-ol;ethane-1,2-diol;ethene is C=C.CCCCOCC(C)O.OCCO.
What is the InChIKey of 1-butoxypropan-2-ol;ethane-1,2-diol;ethene?
The InChIKey is UYFQTGOTFCINID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C2H6O2.C2H4/c1-3-4-5-9-6-7(2)8;3-1-2-4;1-2/h7-8H,3-6H2,1-2H3;3-4H,1-2H2;1-2H2.
What are the key properties of 1-butoxypropan-2-ol;ethane-1,2-diol;ethene?
1-butoxypropan-2-ol;ethane-1,2-diol;ethene has a molecular weight of 222.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-2-ol;ethane-1,2-diol;ethene is sourced from PubChem (CID 161226770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).