1-prop-2-enylperoxydodecan-3-yloxybenzene

C21H34O3 — CID 175703122

IUPAC1-prop-2-enylperoxydodecan-3-yloxybenzene
SMILESC=CCOOCCC(CCCCCCCCC)Oc1ccccc1
InChIInChI=1S/C21H34O3/c1-3-5-6-7-8-9-11-16-21(17-19-23-22-18-4-2)24-20-14-12-10-13-15-20/h4,10,12-15,21H,2-3,5-9,11,16-19H2,1H3
InChIKeyCNKZKQAOTNLSLM-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.10
Rot. Bonds16

About 1-prop-2-enylperoxydodecan-3-yloxybenzene

1-prop-2-enylperoxydodecan-3-yloxybenzene (PubChem CID 175703122) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-prop-2-enylperoxydodecan-3-yloxybenzene.

Molecular Properties

Compound Name1-prop-2-enylperoxydodecan-3-yloxybenzene
PubChem CID175703122
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1-prop-2-enylperoxydodecan-3-yloxybenzene
SMILESC=CCOOCCC(CCCCCCCCC)Oc1ccccc1
InChIInChI=1S/C21H34O3/c1-3-5-6-7-8-9-11-16-21(17-19-23-22-18-4-2)24-20-14-12-10-13-15-20/h4,10,12-15,21H,2-3,5-9,11,16-19H2,1H3
InChIKeyCNKZKQAOTNLSLM-UHFFFAOYSA-N
XLogP6.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-enylperoxydodecan-3-yloxybenzene?
The IUPAC name of 1-prop-2-enylperoxydodecan-3-yloxybenzene (CID 175703122) is 1-prop-2-enylperoxydodecan-3-yloxybenzene.
What is the SMILES notation for 1-prop-2-enylperoxydodecan-3-yloxybenzene?
The canonical SMILES for 1-prop-2-enylperoxydodecan-3-yloxybenzene is C=CCOOCCC(CCCCCCCCC)Oc1ccccc1.
What is the InChIKey of 1-prop-2-enylperoxydodecan-3-yloxybenzene?
The InChIKey is CNKZKQAOTNLSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-6-7-8-9-11-16-21(17-19-23-22-18-4-2)24-20-14-12-10-13-15-20/h4,10,12-15,21H,2-3,5-9,11,16-19H2,1H3.
What are the key properties of 1-prop-2-enylperoxydodecan-3-yloxybenzene?
1-prop-2-enylperoxydodecan-3-yloxybenzene has a molecular weight of 334.50 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylperoxydodecan-3-yloxybenzene is sourced from PubChem (CID 175703122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).