(E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene

C7H14O2 — CID 18637993

IUPAC(E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene
SMILESC/C(=C\OO)C(C)(C)C
InChIInChI=1S/C7H14O2/c1-6(5-9-8)7(2,3)4/h5,8H,1-4H3/b6-5+
InChIKeyINHVQPLBGWOBLA-AATRIKPKSA-N
MW130.19 g/mol
LogP2.43
Rot. Bonds1

About (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene

(E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene (PubChem CID 18637993) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene.

Molecular Properties

Compound Name(E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene
PubChem CID18637993
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene
SMILESC/C(=C\OO)C(C)(C)C
InChIInChI=1S/C7H14O2/c1-6(5-9-8)7(2,3)4/h5,8H,1-4H3/b6-5+
InChIKeyINHVQPLBGWOBLA-AATRIKPKSA-N
XLogP2.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene?
The IUPAC name of (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene (CID 18637993) is (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene.
What is the SMILES notation for (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene?
The canonical SMILES for (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene is C/C(=C\OO)C(C)(C)C.
What is the InChIKey of (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene?
The InChIKey is INHVQPLBGWOBLA-AATRIKPKSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(5-9-8)7(2,3)4/h5,8H,1-4H3/b6-5+.
What are the key properties of (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene?
(E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene has a molecular weight of 130.19 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroperoxy-2,3,3-trimethylbut-1-ene is sourced from PubChem (CID 18637993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).