2-but-3-enylperoxy-2,4,4-trimethylpentane

C12H24O2 — CID 88510363

IUPAC2-but-3-enylperoxy-2,4,4-trimethylpentane
SMILESC=CCCOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H24O2/c1-7-8-9-13-14-12(5,6)10-11(2,3)4/h7H,1,8-10H2,2-6H3
InChIKeyLFAGZQRQWJBBJH-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.73
Rot. Bonds6

About 2-but-3-enylperoxy-2,4,4-trimethylpentane

2-but-3-enylperoxy-2,4,4-trimethylpentane (PubChem CID 88510363) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2-but-3-enylperoxy-2,4,4-trimethylpentane.

Molecular Properties

Compound Name2-but-3-enylperoxy-2,4,4-trimethylpentane
PubChem CID88510363
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2-but-3-enylperoxy-2,4,4-trimethylpentane
SMILESC=CCCOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H24O2/c1-7-8-9-13-14-12(5,6)10-11(2,3)4/h7H,1,8-10H2,2-6H3
InChIKeyLFAGZQRQWJBBJH-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.73
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 2-but-3-enylperoxy-2,4,4-trimethylpentane?
The IUPAC name of 2-but-3-enylperoxy-2,4,4-trimethylpentane (CID 88510363) is 2-but-3-enylperoxy-2,4,4-trimethylpentane.
What is the SMILES notation for 2-but-3-enylperoxy-2,4,4-trimethylpentane?
The canonical SMILES for 2-but-3-enylperoxy-2,4,4-trimethylpentane is C=CCCOOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2-but-3-enylperoxy-2,4,4-trimethylpentane?
The InChIKey is LFAGZQRQWJBBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-7-8-9-13-14-12(5,6)10-11(2,3)4/h7H,1,8-10H2,2-6H3.
What are the key properties of 2-but-3-enylperoxy-2,4,4-trimethylpentane?
2-but-3-enylperoxy-2,4,4-trimethylpentane has a molecular weight of 200.32 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylperoxy-2,4,4-trimethylpentane is sourced from PubChem (CID 88510363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).