(3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene

C10H20O2 — CID 134995709

IUPAC(3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene
SMILESC=C(C)[C@H](OO)[C@H](C)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(2)9(12-11)8(3)10(4,5)6/h8-9,11H,1H2,2-6H3/t8-,9-/m0/s1
InChIKeyLHNPEOXSUHOZKB-IUCAKERBSA-N
MW172.27 g/mol
LogP3.10
Rot. Bonds3

About (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene

(3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene (PubChem CID 134995709) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene.

Molecular Properties

Compound Name(3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene
PubChem CID134995709
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene
SMILESC=C(C)[C@H](OO)[C@H](C)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(2)9(12-11)8(3)10(4,5)6/h8-9,11H,1H2,2-6H3/t8-,9-/m0/s1
InChIKeyLHNPEOXSUHOZKB-IUCAKERBSA-N
XLogP3.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.10
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 (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene?
The IUPAC name of (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene (CID 134995709) is (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene.
What is the SMILES notation for (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene?
The canonical SMILES for (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene is C=C(C)[C@H](OO)[C@H](C)C(C)(C)C.
What is the InChIKey of (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene?
The InChIKey is LHNPEOXSUHOZKB-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)9(12-11)8(3)10(4,5)6/h8-9,11H,1H2,2-6H3/t8-,9-/m0/s1.
What are the key properties of (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene?
(3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene has a molecular weight of 172.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroperoxy-2,4,5,5-tetramethylhex-1-ene is sourced from PubChem (CID 134995709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).