1-butoxybutane;2-methyloxirane;oxirane

C13H28O3 — CID 129186869

IUPAC1-butoxybutane;2-methyloxirane;oxirane
SMILESC1CO1.CC1CO1.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6O.C2H4O/c1-3-5-7-9-8-6-4-2;1-3-2-4-3;1-2-3-1/h3-8H2,1-2H3;3H,2H2,1H3;1-2H2
InChIKeyJUZWVRKLSGSPDY-UHFFFAOYSA-N
MW232.36 g/mol
LogP3.02
Rot. Bonds6

About 1-butoxybutane;2-methyloxirane;oxirane

1-butoxybutane;2-methyloxirane;oxirane (PubChem CID 129186869) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 1-butoxybutane;2-methyloxirane;oxirane.

Molecular Properties

Compound Name1-butoxybutane;2-methyloxirane;oxirane
PubChem CID129186869
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name1-butoxybutane;2-methyloxirane;oxirane
SMILESC1CO1.CC1CO1.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6O.C2H4O/c1-3-5-7-9-8-6-4-2;1-3-2-4-3;1-2-3-1/h3-8H2,1-2H3;3H,2H2,1H3;1-2H2
InChIKeyJUZWVRKLSGSPDY-UHFFFAOYSA-N
XLogP3.02
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 88807513
1,4-dioxane;1-pentoxypentane
CID 174356603
1-butoxybutane;oxane
CID 22595543
(2-methyloxirane);oxirane
CID 173423277
2-butoxy-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 61483218
2-(butoxymethyl)oxirane;oxonane
CID 20569142
CID 166063430
CID 166063430
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
3-(2-butoxyethyl)-4-chlorooxane
CID 106471474
butan-1-ol;2-methyloxirane;oxirane;phosphoric acid
CID 170852533
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]oxan-4-amine
CID 106469054
dodecanoic acid;2-methyloxirane;oxirane
CID 6453615

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;2-methyloxirane;oxirane?
The IUPAC name of 1-butoxybutane;2-methyloxirane;oxirane (CID 129186869) is 1-butoxybutane;2-methyloxirane;oxirane.
What is the SMILES notation for 1-butoxybutane;2-methyloxirane;oxirane?
The canonical SMILES for 1-butoxybutane;2-methyloxirane;oxirane is C1CO1.CC1CO1.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;2-methyloxirane;oxirane?
The InChIKey is JUZWVRKLSGSPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H6O.C2H4O/c1-3-5-7-9-8-6-4-2;1-3-2-4-3;1-2-3-1/h3-8H2,1-2H3;3H,2H2,1H3;1-2H2.
What are the key properties of 1-butoxybutane;2-methyloxirane;oxirane?
1-butoxybutane;2-methyloxirane;oxirane has a molecular weight of 232.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;2-methyloxirane;oxirane is sourced from PubChem (CID 129186869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).