(3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol

C13H26O4 — CID 87670552

IUPAC(3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol
SMILESCCC(C)C1OC1CO.CCCC(O)C1CO1
InChIInChI=1S/C7H14O2.C6H12O2/c1-3-5(2)7-6(4-8)9-7;1-2-3-5(7)6-4-8-6/h5-8H,3-4H2,1-2H3;5-7H,2-4H2,1H3
InChIKeyYOKIYKRFBZBAAX-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.34
Rot. Bonds6

About (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol

(3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol (PubChem CID 87670552) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol.

Molecular Properties

Compound Name(3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol
PubChem CID87670552
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol
SMILESCCC(C)C1OC1CO.CCCC(O)C1CO1
InChIInChI=1S/C7H14O2.C6H12O2/c1-3-5(2)7-6(4-8)9-7;1-2-3-5(7)6-4-8-6/h5-8H,3-4H2,1-2H3;5-7H,2-4H2,1H3
InChIKeyYOKIYKRFBZBAAX-UHFFFAOYSA-N
XLogP1.34
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-3-[(2S)-butan-2-yl]oxiran-2-yl]methanol
CID 11094654
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
(1R)-3,4-dimethyl-1-[(2R)-oxiran-2-yl]heptan-1-ol
CID 88872013
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
(1S)-1-[(2S)-oxiran-2-yl]octan-1-ol
CID 10975958
2-butan-2-yloxirane;methane
CID 161408982
(3R,4R,5S,6R)-2-butan-2-yl-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 137470121
1-(5-methyloxolan-2-yl)butan-1-ol
CID 82837669
3-methyl-1-(oxiran-2-yl)butan-1-ol
CID 73110178
1-(3-ethyloxiran-2-yl)propan-1-ol;1-(3-methyloxiran-2-yl)butan-1-ol
CID 159186027
2-(1-hydroxybutyl)oxolane-3,4-diol
CID 123496613

Frequently Asked Questions

What is the IUPAC name of (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol?
The IUPAC name of (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol (CID 87670552) is (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol.
What is the SMILES notation for (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol?
The canonical SMILES for (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol is CCC(C)C1OC1CO.CCCC(O)C1CO1.
What is the InChIKey of (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol?
The InChIKey is YOKIYKRFBZBAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H12O2/c1-3-5(2)7-6(4-8)9-7;1-2-3-5(7)6-4-8-6/h5-8H,3-4H2,1-2H3;5-7H,2-4H2,1H3.
What are the key properties of (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol?
(3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol has a molecular weight of 246.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yloxiran-2-yl)methanol;1-(oxiran-2-yl)butan-1-ol is sourced from PubChem (CID 87670552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).