1-prop-2-enylperoxybutane

C7H14O2 — CID 19695115

IUPAC1-prop-2-enylperoxybutane
SMILESC=CCOOCCCC
InChIInChI=1S/C7H14O2/c1-3-5-7-9-8-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyKFFCSULEVLBPGH-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.92
Rot. Bonds6

About 1-prop-2-enylperoxybutane

1-prop-2-enylperoxybutane (PubChem CID 19695115) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-prop-2-enylperoxybutane.

Molecular Properties

Compound Name1-prop-2-enylperoxybutane
PubChem CID19695115
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-prop-2-enylperoxybutane
SMILESC=CCOOCCCC
InChIInChI=1S/C7H14O2/c1-3-5-7-9-8-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyKFFCSULEVLBPGH-UHFFFAOYSA-N
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylperoxybutane?
The IUPAC name of 1-prop-2-enylperoxybutane (CID 19695115) is 1-prop-2-enylperoxybutane.
What is the SMILES notation for 1-prop-2-enylperoxybutane?
The canonical SMILES for 1-prop-2-enylperoxybutane is C=CCOOCCCC.
What is the InChIKey of 1-prop-2-enylperoxybutane?
The InChIKey is KFFCSULEVLBPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-5-7-9-8-6-4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of 1-prop-2-enylperoxybutane?
1-prop-2-enylperoxybutane has a molecular weight of 130.19 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylperoxybutane is sourced from PubChem (CID 19695115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).