1-ethenylperoxy-3-prop-2-enylperoxybutane

C9H16O4 — CID 20625727

IUPAC1-ethenylperoxy-3-prop-2-enylperoxybutane
SMILESC=CCOOC(C)CCOOC=C
InChIInChI=1S/C9H16O4/c1-4-7-12-13-9(3)6-8-11-10-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyXZSZTMOJCYJXAB-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.99
Rot. Bonds9

About 1-ethenylperoxy-3-prop-2-enylperoxybutane

1-ethenylperoxy-3-prop-2-enylperoxybutane (PubChem CID 20625727) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-ethenylperoxy-3-prop-2-enylperoxybutane.

Molecular Properties

Compound Name1-ethenylperoxy-3-prop-2-enylperoxybutane
PubChem CID20625727
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-ethenylperoxy-3-prop-2-enylperoxybutane
SMILESC=CCOOC(C)CCOOC=C
InChIInChI=1S/C9H16O4/c1-4-7-12-13-9(3)6-8-11-10-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyXZSZTMOJCYJXAB-UHFFFAOYSA-N
XLogP1.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-prop-2-enylperoxyethanol
CID 10077060
2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane
CID 19816382
2-prop-2-enylperoxypropyl prop-2-enoate
CID 89014347
1-ethenylperoxyoctane
CID 71433457
3-prop-2-enoxy-1-propoxybutane
CID 173418975
4-prop-2-enoxybutan-2-yl acetate
CID 174472917
5-ethenylperoxypentane-2,3-dione
CID 58307719
1-ethenoxyperoxyperoxyperoxyperoxy-10-methylundecane
CID 87099645
1-ethenoxyperoxyperoxyperoxy-10-methylundecane
CID 87099678
3-prop-2-enoxybutanal
CID 12509754
CID 173009539
CID 173009539
4-ethoxypent-1-ene
CID 12776575

Frequently Asked Questions

What is the IUPAC name of 1-ethenylperoxy-3-prop-2-enylperoxybutane?
The IUPAC name of 1-ethenylperoxy-3-prop-2-enylperoxybutane (CID 20625727) is 1-ethenylperoxy-3-prop-2-enylperoxybutane.
What is the SMILES notation for 1-ethenylperoxy-3-prop-2-enylperoxybutane?
The canonical SMILES for 1-ethenylperoxy-3-prop-2-enylperoxybutane is C=CCOOC(C)CCOOC=C.
What is the InChIKey of 1-ethenylperoxy-3-prop-2-enylperoxybutane?
The InChIKey is XZSZTMOJCYJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7-12-13-9(3)6-8-11-10-5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of 1-ethenylperoxy-3-prop-2-enylperoxybutane?
1-ethenylperoxy-3-prop-2-enylperoxybutane has a molecular weight of 188.22 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylperoxy-3-prop-2-enylperoxybutane is sourced from PubChem (CID 20625727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).