3-hydroperoxyprop-1-ene;prop-1-ene

C6H12O2 — CID 174521160

IUPAC3-hydroperoxyprop-1-ene;prop-1-ene
SMILESC=CC.C=CCOO
InChIInChI=1S/C3H6O2.C3H6/c1-2-3-5-4;1-3-2/h2,4H,1,3H2;3H,1H2,2H3
InChIKeyXTSJORHOPRJBSH-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.85
Rot. Bonds2

About 3-hydroperoxyprop-1-ene;prop-1-ene

3-hydroperoxyprop-1-ene;prop-1-ene (PubChem CID 174521160) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-hydroperoxyprop-1-ene;prop-1-ene.

Molecular Properties

Compound Name3-hydroperoxyprop-1-ene;prop-1-ene
PubChem CID174521160
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3-hydroperoxyprop-1-ene;prop-1-ene
SMILESC=CC.C=CCOO
InChIInChI=1S/C3H6O2.C3H6/c1-2-3-5-4;1-3-2/h2,4H,1,3H2;3H,1H2,2H3
InChIKeyXTSJORHOPRJBSH-UHFFFAOYSA-N
XLogP1.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-hydroperoxyprop-1-ene;prop-1-ene?
The IUPAC name of 3-hydroperoxyprop-1-ene;prop-1-ene (CID 174521160) is 3-hydroperoxyprop-1-ene;prop-1-ene.
What is the SMILES notation for 3-hydroperoxyprop-1-ene;prop-1-ene?
The canonical SMILES for 3-hydroperoxyprop-1-ene;prop-1-ene is C=CC.C=CCOO.
What is the InChIKey of 3-hydroperoxyprop-1-ene;prop-1-ene?
The InChIKey is XTSJORHOPRJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C3H6/c1-2-3-5-4;1-3-2/h2,4H,1,3H2;3H,1H2,2H3.
What are the key properties of 3-hydroperoxyprop-1-ene;prop-1-ene?
3-hydroperoxyprop-1-ene;prop-1-ene has a molecular weight of 116.16 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxyprop-1-ene;prop-1-ene is sourced from PubChem (CID 174521160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).