3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene

C14H26O2 — CID 168873082

IUPAC3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene
SMILESC=CCOOC(C=C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-9-11-15-16-14(10-2,12(3,4)5)13(6,7)8/h9-10H,1-2,11H2,3-8H3
InChIKeySGRHLXFYEGOFMI-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.14
Rot. Bonds5

About 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene

3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene (PubChem CID 168873082) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene.

Molecular Properties

Compound Name3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene
PubChem CID168873082
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene
SMILESC=CCOOC(C=C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-9-11-15-16-14(10-2,12(3,4)5)13(6,7)8/h9-10H,1-2,11H2,3-8H3
InChIKeySGRHLXFYEGOFMI-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.14
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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Related Compounds

(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene
CID 134979643
4-Methoxy-4,5,5-trimethylhex-1-ene
CID 134995475
3,3-Bis(ethenyl)-4,4,5,5-tetramethyldioxane
CID 88315751
2-But-3-enylperoxy-2,4,4-trimethylpentane
CID 88510363
1-Tert-butylperoxy-3,5,5-trimethylhex-1-ene
CID 150549023
3-Butylperoxy-3-ethenyl-4,4-dimethylhex-1-ene
CID 171485789
4-[2-[2-Methyl-3,3-bis(prop-2-enyl)hex-5-en-2-yl]peroxypropan-2-yl]-4-prop-2-enylhepta-1,6-diene
CID 175436132
4,4-Dimethyl-3-(2-methylbut-3-en-2-ylperoxy)pent-1-ene
CID 5314759

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene?
The IUPAC name of 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene (CID 168873082) is 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene.
What is the SMILES notation for 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene?
The canonical SMILES for 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene is C=CCOOC(C=C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene?
The InChIKey is SGRHLXFYEGOFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-9-11-15-16-14(10-2,12(3,4)5)13(6,7)8/h9-10H,1-2,11H2,3-8H3.
What are the key properties of 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene?
3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene has a molecular weight of 226.36 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,4-dimethyl-3-prop-2-enylperoxypent-1-ene is sourced from PubChem (CID 168873082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).