2-[(E)-prop-1-enoxy]butane

C7H14O — CID 22498076

IUPAC2-[(E)-prop-1-enoxy]butane
SMILESC/C=C/OC(C)CC
InChIInChI=1S/C7H14O/c1-4-6-8-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyHOXMZWFMXASTDG-GQCTYLIASA-N
MW114.19 g/mol
LogP2.34
Rot. Bonds3

About 2-[(E)-prop-1-enoxy]butane

2-[(E)-prop-1-enoxy]butane (PubChem CID 22498076) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 2-[(E)-prop-1-enoxy]butane.

Molecular Properties

Compound Name2-[(E)-prop-1-enoxy]butane
PubChem CID22498076
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name2-[(E)-prop-1-enoxy]butane
SMILESC/C=C/OC(C)CC
InChIInChI=1S/C7H14O/c1-4-6-8-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyHOXMZWFMXASTDG-GQCTYLIASA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-prop-1-enoxy]butane?
The IUPAC name of 2-[(E)-prop-1-enoxy]butane (CID 22498076) is 2-[(E)-prop-1-enoxy]butane.
What is the SMILES notation for 2-[(E)-prop-1-enoxy]butane?
The canonical SMILES for 2-[(E)-prop-1-enoxy]butane is C/C=C/OC(C)CC.
What is the InChIKey of 2-[(E)-prop-1-enoxy]butane?
The InChIKey is HOXMZWFMXASTDG-GQCTYLIASA-N. The full InChI is InChI=1S/C7H14O/c1-4-6-8-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+.
What are the key properties of 2-[(E)-prop-1-enoxy]butane?
2-[(E)-prop-1-enoxy]butane has a molecular weight of 114.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-prop-1-enoxy]butane is sourced from PubChem (CID 22498076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).