1-butoxybutane;prop-1-ene

C11H24O — CID 22988873

IUPAC1-butoxybutane;prop-1-ene
SMILESC=CC.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6/c1-3-5-7-9-8-6-4-2;1-3-2/h3-8H2,1-2H3;3H,1H2,2H3
InChIKeyRBYRUWDBGFKSFR-UHFFFAOYSA-N
MW172.31 g/mol
LogP3.80
Rot. Bonds6

About 1-butoxybutane;prop-1-ene

1-butoxybutane;prop-1-ene (PubChem CID 22988873) has the molecular formula C11H24O and a molecular weight of 172.31 g/mol. Its IUPAC name is 1-butoxybutane;prop-1-ene.

Molecular Properties

Compound Name1-butoxybutane;prop-1-ene
PubChem CID22988873
Molecular FormulaC11H24O
Molecular Weight172.31 g/mol
Exact Mass172.18
IUPAC Name1-butoxybutane;prop-1-ene
SMILESC=CC.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6/c1-3-5-7-9-8-6-4-2;1-3-2/h3-8H2,1-2H3;3H,1H2,2H3
InChIKeyRBYRUWDBGFKSFR-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;prop-1-ene?
The IUPAC name of 1-butoxybutane;prop-1-ene (CID 22988873) is 1-butoxybutane;prop-1-ene.
What is the SMILES notation for 1-butoxybutane;prop-1-ene?
The canonical SMILES for 1-butoxybutane;prop-1-ene is C=CC.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;prop-1-ene?
The InChIKey is RBYRUWDBGFKSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H6/c1-3-5-7-9-8-6-4-2;1-3-2/h3-8H2,1-2H3;3H,1H2,2H3.
What are the key properties of 1-butoxybutane;prop-1-ene?
1-butoxybutane;prop-1-ene has a molecular weight of 172.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;prop-1-ene is sourced from PubChem (CID 22988873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).